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COMGENEX-ZINC06724025

 MMsINC code: MMs01194771
Type: Neutral
Formula: C25H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C25H31N3O/c1-17(2)28(25(29)22-9-7-18(3)8-10-22)16-24-26-11-12-27(24)15-23-20(5)13-19(4)14-21(23)6/h7-14,17H,15-16H2,1-6H3

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Potential Energy
Epot(MMFF94)=152.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -5.84097  SlogP: 5.74868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191751  Sterimol/B1: 2.35173  Sterimol/B2: 4.50527  Sterimol/B3: 4.55646
  Sterimol/B4: 9.88421  Sterimol/L: 15.8257 
 
 Surface and Volume Properties
  Accessible surface: 618.299  Positive charged surface: 402.452  Negative charged surface: 215.848  Volume: 409.25
  Hydrophobic surface: 534.769  Hydrophilic surface: 83.53
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.