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COMGENEX-ZINC06765397

 MMsINC code: MMs01200866
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)CN(C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C23H32N4O2/c1-16(2)24-23(29)27(17(3)4)15-21(28)26-14-13-25-12-8-11-20(25)22(26)19-10-7-6-9-18(19)5/h6-12,16-17,22H,13-15H2,1-5H3,(H,24,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.52247  SlogP: 3.91842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138936  Sterimol/B1: 2.32922  Sterimol/B2: 3.76613  Sterimol/B3: 6.03993
  Sterimol/B4: 8.15361  Sterimol/L: 15.9558 
 
 Surface and Volume Properties
  Accessible surface: 688.928  Positive charged surface: 450.99  Negative charged surface: 237.938  Volume: 405.375
  Hydrophobic surface: 555.95  Hydrophilic surface: 132.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.