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COMGENEX-ZINC06695972

 MMsINC code: MMs01187697
Type: Neutral
Formula: C25H26N4O2
SMILES:   o1cccc1-c1nc(N(CCC(=O)NCc2ccccc2)CCC)c2c(n1)cccc2
InChI:   InChI=1/C25H26N4O2/c1-2-15-29(16-14-23(30)26-18-19-9-4-3-5-10-19)25-20-11-6-7-12-21(20)27-24(28-25)22-13-8-17-31-22/h3-13,17H,2,14-16,18H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.97757  SlogP: 5.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139886  Sterimol/B1: 2.08409  Sterimol/B2: 5.99845  Sterimol/B3: 7.13896
  Sterimol/B4: 8.01935  Sterimol/L: 19.7662 
 
 Surface and Volume Properties
  Accessible surface: 759.692  Positive charged surface: 463.584  Negative charged surface: 294.243  Volume: 416.375
  Hydrophobic surface: 648.03  Hydrophilic surface: 111.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.