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COMGENEX-ZINC06774448

 MMsINC code: MMs01206489
Type: Neutral
Formula: C26H32N4O
SMILES:   O=C(NC(C)c1ccccc1)CCN(CC(C)C)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C26H32N4O/c1-18(2)17-30(16-15-24(31)27-19(3)20-9-5-4-6-10-20)26-22-11-7-8-12-23(22)28-25(29-26)21-13-14-21/h4-12,18-19,21H,13-17H2,1-3H3,(H,27,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -5.54723  SlogP: 5.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154747  Sterimol/B1: 2.35625  Sterimol/B2: 4.52407  Sterimol/B3: 6.36231
  Sterimol/B4: 9.26437  Sterimol/L: 18.6456 
 
 Surface and Volume Properties
  Accessible surface: 766.579  Positive charged surface: 492.898  Negative charged surface: 271.741  Volume: 439.125
  Hydrophobic surface: 613.414  Hydrophilic surface: 153.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.