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COMGENEX-ZINC06689015

 MMsINC code: MMs01184092
Type: Neutral
Formula: C20H22ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(Cc1occc1)C(=O)C(C)C
InChI:   InChI=1/C20H22ClN3O2/c1-15(2)20(25)24(13-18-7-4-10-26-18)14-19-22-8-9-23(19)12-16-5-3-6-17(21)11-16/h3-11,15H,12-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.868 g/mol  logS: -4.18763  SlogP: 5.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193146  Sterimol/B1: 2.99567  Sterimol/B2: 5.65748  Sterimol/B3: 5.94574
  Sterimol/B4: 7.479  Sterimol/L: 14.4959 
 
 Surface and Volume Properties
  Accessible surface: 607.164  Positive charged surface: 331.156  Negative charged surface: 276.008  Volume: 359.125
  Hydrophobic surface: 500.05  Hydrophilic surface: 107.114
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.