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COMGENEX-ZINC06774439

 MMsINC code: MMs01206477
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C)c1ccc(NC(=O)CCN(CC(C)C)c2nc(nc3c2cccc3)C2CC2)cc1
InChI:   InChI=1/C25H30N4O2/c1-17(2)16-29(15-14-23(30)26-19-10-12-20(31-3)13-11-19)25-21-6-4-5-7-22(21)27-24(28-25)18-8-9-18/h4-7,10-13,17-18H,8-9,14-16H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.32636  SlogP: 5.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123106  Sterimol/B1: 2.23514  Sterimol/B2: 4.26526  Sterimol/B3: 6.53863
  Sterimol/B4: 10.3089  Sterimol/L: 19.3107 
 
 Surface and Volume Properties
  Accessible surface: 749.797  Positive charged surface: 512.295  Negative charged surface: 235.556  Volume: 428.375
  Hydrophobic surface: 599.484  Hydrophilic surface: 150.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.