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COMGENEX-ZINC06696778

 MMsINC code: MMs01188653
Type: Neutral
Formula: C17H22ClN3O
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(=O)C)CC(C)C
InChI:   InChI=1/C17H22ClN3O/c1-13(2)10-21(14(3)22)12-17-19-8-9-20(17)11-15-6-4-5-7-16(15)18/h4-9,13H,10-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=71.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.836 g/mol  logS: -2.99537  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147318  Sterimol/B1: 3.23799  Sterimol/B2: 3.38546  Sterimol/B3: 4.21111
  Sterimol/B4: 7.65567  Sterimol/L: 13.7614 
 
 Surface and Volume Properties
  Accessible surface: 538.774  Positive charged surface: 324.861  Negative charged surface: 213.913  Volume: 313.75
  Hydrophobic surface: 437.544  Hydrophilic surface: 101.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.