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COMGENEX-ZINC00732798

 MMsINC code: MMs01125374
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(N(CCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C25H36N4O2/c1-6-15-28(24(31)19-9-7-8-10-19)17-23(30)26-22-16-21(25(3,4)5)27-29(22)20-13-11-18(2)12-14-20/h11-14,16,19H,6-10,15,17H2,1-5H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -5.37962  SlogP: 4.84552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305071  Sterimol/B1: 2.18424  Sterimol/B2: 6.44568  Sterimol/B3: 7.85917
  Sterimol/B4: 10.2577  Sterimol/L: 14.9093 
 
 Surface and Volume Properties
  Accessible surface: 767.683  Positive charged surface: 520.655  Negative charged surface: 247.029  Volume: 444.5
  Hydrophobic surface: 646.224  Hydrophilic surface: 121.459
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.