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Compound 92
  CheckMol                        TMF02:r0:m0
MF=C20H22ClN3O MW=355.87
 25 27  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5151   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3257    2.2845   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2784    2.2727   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3376    3.7996   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2665    3.7878   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6514    4.5572   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0473    4.5572   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6633    6.0723   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0592    6.0723   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3731    6.8298   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2310    6.8298   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    6.0841   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8114    6.8417   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5094    4.5927   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1017    6.0959   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.7996    3.8588   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.0898    4.6045   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.3919    6.8535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    3.8588   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    6.1196   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723    6.8772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702    4.6282   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625    6.1433   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9604    3.8943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  5  8 01  0  2  0  0
  7  9 01  0  1  0  0
  8 10 02  0  1  0  0
  9 11 02  0  1  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14 02  0  1  0  0
 13 15 01  0  1  0  0
 14 16 01  0  1  0  0
 15 17 02  0  1  0  0
 16 18 02  0  1  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6  8 01  0  1  0  0
 10 11 01  0  1  0  0
 17 18 01  0  1  0  0
M  END

Amodiaquine

₹ 0.00 0.00

Chemical Name - Amodiaquine
Mol Weight - 355.868
Smiles - CCN(CC)Cc(cc(cc1)Nc2c(ccc(Cl)c3)c3ncc2)c1O

Property Name	Property Value
Mol Name	Amodiaquine
Molweight	355.868
Monoisotopic Mass	355.145139
Clogp	4.2018
Clogs	-4.454
H Acceptors	4
H Donors	2
Total Surface Area	275.71
Relative Psa	0.14174
Polar Surface Area	48.39
Druglikeness	4.3858
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Shape Index	0.56
Molecular Flexibility	0.44752
Molecular Complexity	0.80395
Fragments	1
Non H Atoms	25
Non Ch Atoms	5
Electronegative Atoms	5
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3 Atoms	7
Symmetric Atoms	2
Amines	2
Alkyl Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	2
Smiles	CCN(CC)Cc(cc(cc1)Nc2c(ccc(Cl)c3)c3ncc2)c1O
InChIKey	InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
InChI	OVCDSSHSILBFBN-UHFFFAOYSA-N

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Amodiaquine