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COMGENEX-ZINC06689521

 MMsINC code: MMs01184650
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccc(cc1)C)CC)C1CCC1
InChI:   InChI=1/C19H25N3O/c1-3-21(19(23)17-5-4-6-17)14-18-20-11-12-22(18)13-16-9-7-15(2)8-10-16/h7-12,17H,3-6,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.14818  SlogP: 3.92122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146415  Sterimol/B1: 3.1789  Sterimol/B2: 4.04401  Sterimol/B3: 5.03991
  Sterimol/B4: 7.28407  Sterimol/L: 15.1236 
 
 Surface and Volume Properties
  Accessible surface: 574.34  Positive charged surface: 293.672  Negative charged surface: 132.793  Volume: 327.5
  Hydrophobic surface: 510.367  Hydrophilic surface: 63.973
 
 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.