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CHEMBRIDGE-ZINC04739798

 MMsINC code: MMs00781630
Type: Neutral
Formula: C25H20N4O2
SMILES:   O(CC(=O)Nc1ccccc1)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C25H20N4O2/c1-17-7-12-22-23(13-17)29-25(28-22)19(15-26)14-18-8-10-21(11-9-18)31-16-24(30)27-20-5-3-2-4-6-20/h2-14H,16H2,1H3,(H,27,30)(H,28,29)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -6.79137  SlogP: 4.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334894  Sterimol/B1: 2.38712  Sterimol/B2: 2.53615  Sterimol/B3: 3.99117
  Sterimol/B4: 9.89976  Sterimol/L: 20.0767 
 
 Surface and Volume Properties
  Accessible surface: 706.639  Positive charged surface: 401.731  Negative charged surface: 304.908  Volume: 394
  Hydrophobic surface: 556.344  Hydrophilic surface: 150.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.