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COMGENEX-ZINC06766776

 MMsINC code: MMs01202258
Type: Neutral
Formula: C25H26N4O2
SMILES:   o1cccc1CN(CCC(=O)NCc1ccccc1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C25H26N4O2/c1-2-23-27-22-13-7-6-12-21(22)25(28-23)29(18-20-11-8-16-31-20)15-14-24(30)26-17-19-9-4-3-5-10-19/h3-13,16H,2,14-15,17-18H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.90901  SlogP: 5.03107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104764  Sterimol/B1: 2.42101  Sterimol/B2: 3.25585  Sterimol/B3: 6.01952
  Sterimol/B4: 9.17374  Sterimol/L: 19.0752 
 
 Surface and Volume Properties
  Accessible surface: 720.936  Positive charged surface: 442.569  Negative charged surface: 275.737  Volume: 411.875
  Hydrophobic surface: 614.98  Hydrophilic surface: 105.956
 
 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.