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COMGENEX-ZINC04732158

 MMsINC code: MMs01155789
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(CC)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C23H32N4O2/c1-4-18(2)26(23(29)24-15-19-9-6-5-7-10-19)17-22(28)27(20-12-13-20)16-21-11-8-14-25(21)3/h5-11,14,18,20H,4,12-13,15-17H2,1-3H3,(H,24,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -2.99944  SlogP: 4.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993519  Sterimol/B1: 2.53504  Sterimol/B2: 2.99627  Sterimol/B3: 5.40381
  Sterimol/B4: 9.38405  Sterimol/L: 17.5394 
 
 Surface and Volume Properties
  Accessible surface: 692.487  Positive charged surface: 458.167  Negative charged surface: 234.319  Volume: 412
  Hydrophobic surface: 558.051  Hydrophilic surface: 134.436
 
 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.