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COMGENEX-ZINC06662948

 MMsINC code: MMs01176059
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1CC(CC1)C(=O)N(Cc1cc(ccc1)-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C23H25N3O2/c1-25-12-11-24-22(25)16-26(23(27)21-10-13-28-17-21)15-18-6-5-9-20(14-18)19-7-3-2-4-8-19/h2-9,11-12,14,21H,10,13,15-17H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=96.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.19908  SlogP: 4.5444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114347  Sterimol/B1: 2.93827  Sterimol/B2: 4.63331  Sterimol/B3: 5.25753
  Sterimol/B4: 7.30697  Sterimol/L: 15.6413 
 
 Surface and Volume Properties
  Accessible surface: 638.878  Positive charged surface: 418.533  Negative charged surface: 208.893  Volume: 377.75
  Hydrophobic surface: 560.47  Hydrophilic surface: 78.408
 
 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.