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IBS-ZINC06664020

 MMsINC code: MMs01963392
Type: Neutral
Formula: C21H18ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]nc2c1CN(CC2)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H18ClN3O/c22-17-9-7-16(8-10-17)21-18-14-25(13-12-19(18)23-24-21)20(26)11-6-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,23,24)/b11-6+

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Potential Energy
Epot(MMFF94)=81.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.848 g/mol  logS: -5.60104  SlogP: 4.59457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455355  Sterimol/B1: 3.02563  Sterimol/B2: 3.619  Sterimol/B3: 6.04321
  Sterimol/B4: 7.72969  Sterimol/L: 14.9551 
 
 Surface and Volume Properties
  Accessible surface: 602.677  Positive charged surface: 304.773  Negative charged surface: 297.904  Volume: 341.875
  Hydrophobic surface: 507.895  Hydrophilic surface: 94.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.