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COMGENEX-ZINC06669169

 MMsINC code: MMs01177396
Type: Neutral
Formula: C18H18ClN3O2
SMILES:   Clc1ccc(NC(=O)N(Cc2n(ccc2)C)Cc2occc2)cc1
InChI:   InChI=1/C18H18ClN3O2/c1-21-10-2-4-16(21)12-22(13-17-5-3-11-24-17)18(23)20-15-8-6-14(19)7-9-15/h2-11H,12-13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=40.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.814 g/mol  logS: -3.83401  SlogP: 5.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144721  Sterimol/B1: 2.6026  Sterimol/B2: 2.72734  Sterimol/B3: 4.83409
  Sterimol/B4: 10.1983  Sterimol/L: 15.2456 
 
 Surface and Volume Properties
  Accessible surface: 589.511  Positive charged surface: 308.034  Negative charged surface: 281.477  Volume: 324.125
  Hydrophobic surface: 530.523  Hydrophilic surface: 58.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.