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Compound 130
  CheckMol                        TMF02:r0:m0
MF=C21H26N2O7 MW=418.45
 30 31  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    0.7555   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.0118   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    2.2665   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0338   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5616    3.0220   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5447   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5498    4.5329   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2395    5.3002   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3575    5.3120   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    4.5801   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    6.8230   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781    5.3356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    3.0928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    7.5903   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    7.5785   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    6.8466   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884    4.6038   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    2.3491   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    2.3609   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    9.1013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    9.0895   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.8466   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    0.8735   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    7.6021   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    0.1298   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    0.1417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    6.8702   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    7.6257   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508    6.8938   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9 02  0  1  0  0
  7 10  1  0  0  0  0
 10 11  1  0  1  0  0
 10 12  1  0  1  0  0
 11 13  2  0  1  0  0
 11 14  1  0  0  0  0
 12 15  2  0  1  0  0
 12 16  1  0  0  0  0
 13 17  1  0  1  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8  9 01  0  1  0  0
 15 17  1  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

Nimodipine

₹ 0.00 0.00

Chemical Name - Nimodipine
Mol Weight - 418.444
Smiles - CC(C)OC(C(C1c2cccc([N+]([O-])=O)c2)=C(C)NC(C)=C1C(OCCOC)=O)=O

Property Name	Property Value
Mol Name	Nimodipine
Molweight	418.444
Monoisotopic Mass	418.174003
Clogp	2.2272
Clogs	-3.831
H Acceptors	9
H Donors	1
Total Surface Area	320.05
Relative Psa	0.30608
Polar Surface Area	119.68
Druglikeness	-7.395
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.43333
Molecular Flexibility	0.48766
Molecular Complexity	0.86986
Fragments	1
Non H Atoms	30
Non Ch Atoms	9
Electronegative Atoms	9
Stereo Centers	1
Rotatable Bonds	10
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	13
Symmetric Atoms	1
Acidic Oxygens	1
Smiles	CC(C)OC(C(C1c2cccc([N+]([O-])=O)c2)=C(C)NC(C)=C1C(OCCOC)=O)=O
InChIKey	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
InChI	UIAGMCDKSXEBJQ-UHFFFAOYSA-N

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Nimodipine