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COMGENEX-ZINC06677674

 MMsINC code: MMs01180170
Type: Neutral
Formula: C25H22N4O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-25(21-8-9-23-20(13-21)10-12-31-23)29(16-18-5-4-11-26-14-18)17-22-15-27-24(28-22)19-6-2-1-3-7-19/h1-9,11,13-15H,10,12,16-17H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.37973  SlogP: 4.78197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430529  Sterimol/B1: 3.24676  Sterimol/B2: 3.99128  Sterimol/B3: 4.05985
  Sterimol/B4: 8.73972  Sterimol/L: 19.1296 
 
 Surface and Volume Properties
  Accessible surface: 693.686  Positive charged surface: 441.865  Negative charged surface: 251.821  Volume: 397.375
  Hydrophobic surface: 582.69  Hydrophilic surface: 110.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.