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COMGENEX-ZINC06690067

 MMsINC code: MMs01185302
Type: Neutral
Formula: C17H22ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(C)C)C(=O)COC
InChI:   InChI=1/C17H22ClN3O2/c1-13(2)21(17(22)12-23-3)11-16-19-7-8-20(16)10-14-5-4-6-15(18)9-14/h4-9,13H,10-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=81.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -3.05432  SlogP: 3.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248149  Sterimol/B1: 2.29328  Sterimol/B2: 4.78511  Sterimol/B3: 5.68704
  Sterimol/B4: 8.15891  Sterimol/L: 14.4076 
 
 Surface and Volume Properties
  Accessible surface: 579.973  Positive charged surface: 379.633  Negative charged surface: 200.34  Volume: 324.125
  Hydrophobic surface: 485.837  Hydrophilic surface: 94.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.