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COMGENEX-ZINC06688942

 MMsINC code: MMs01184010
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)CC)C
InChI:   InChI=1/C18H25N3O2/c1-4-18(22)21(11-12-23-3)14-17-19-9-10-20(17)13-16-7-5-15(2)6-8-16/h5-10H,4,11-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=59.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.34866  SlogP: 3.15762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173469  Sterimol/B1: 2.41933  Sterimol/B2: 5.08034  Sterimol/B3: 5.83681
  Sterimol/B4: 7.46899  Sterimol/L: 14.9266 
 
 Surface and Volume Properties
  Accessible surface: 589.614  Positive charged surface: 438.54  Negative charged surface: 151.074  Volume: 328.875
  Hydrophobic surface: 510.35  Hydrophilic surface: 79.264
 
 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.