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COMGENEX-ZINC06696547

 MMsINC code: MMs01188321
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C25H32N4O/c1-19-7-10-22(11-8-19)25(30)29(15-14-27(4)5)18-24-26-12-13-28(24)17-23-16-20(2)6-9-21(23)3/h6-13,16H,14-15,17-18H2,1-5H3

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Potential Energy
Epot(MMFF94)=176.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -4.61052  SlogP: 4.59346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114734  Sterimol/B1: 3.67346  Sterimol/B2: 5.1924  Sterimol/B3: 5.9411
  Sterimol/B4: 6.92982  Sterimol/L: 17.738 
 
 Surface and Volume Properties
  Accessible surface: 705.3  Positive charged surface: 487.646  Negative charged surface: 217.653  Volume: 427.625
  Hydrophobic surface: 644.284  Hydrophilic surface: 61.016
 
 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


MMs01188322
COMGENEX-ZINC06696547