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COMGENEX-ZINC06696844

 MMsINC code: MMs01188731
Type: Neutral
Formula: C19H26ClN3O
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(C)C)C(=O)CC(C)C
InChI:   InChI=1/C19H26ClN3O/c1-14(2)11-19(24)23(15(3)4)13-18-21-9-10-22(18)12-16-7-5-6-8-17(16)20/h5-10,14-15H,11-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=63.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.89 g/mol  logS: -4.15125  SlogP: 4.9007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140223  Sterimol/B1: 2.31815  Sterimol/B2: 2.96861  Sterimol/B3: 5.01811
  Sterimol/B4: 8.05631  Sterimol/L: 14.3075 
 
 Surface and Volume Properties
  Accessible surface: 591.014  Positive charged surface: 389.023  Negative charged surface: 201.991  Volume: 352.75
  Hydrophobic surface: 485.128  Hydrophilic surface: 105.886
 
 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.