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COMGENEX-ZINC06690452

 MMsINC code: MMs01185844
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CCN(C(=O)C1CCCC1)Cc1nccn1Cc1ccccc1)C
InChI:   InChI=1/C20H27N3O2/c1-25-14-13-23(20(24)18-9-5-6-10-18)16-19-21-11-12-22(19)15-17-7-3-2-4-8-17/h2-4,7-8,11-12,18H,5-6,9-10,13-16H2,1H3

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Potential Energy
Epot(MMFF94)=81.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.00491  SlogP: 3.6294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171222  Sterimol/B1: 2.02414  Sterimol/B2: 5.24409  Sterimol/B3: 5.33547
  Sterimol/B4: 6.57188  Sterimol/L: 14.6343 
 
 Surface and Volume Properties
  Accessible surface: 558.798  Positive charged surface: 429.668  Negative charged surface: 129.13  Volume: 354.375
  Hydrophobic surface: 502.604  Hydrophilic surface: 56.194
 
 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.