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COMGENEX-ZINC06689502

 MMsINC code: MMs01184630
Type: Neutral
Formula: C19H24ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(CC1OCCC1)C(=O)CC
InChI:   InChI=1/C19H24ClN3O2/c1-2-19(24)23(13-16-7-5-11-25-16)14-18-21-9-10-22(18)12-15-6-3-4-8-17(15)20/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -3.16141  SlogP: 4.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112285  Sterimol/B1: 2.79608  Sterimol/B2: 3.00554  Sterimol/B3: 5.73623
  Sterimol/B4: 8.33464  Sterimol/L: 15.484 
 
 Surface and Volume Properties
  Accessible surface: 617.151  Positive charged surface: 413.547  Negative charged surface: 203.604  Volume: 349.375
  Hydrophobic surface: 538.926  Hydrophilic surface: 78.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.