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CHEMBRIDGE-ZINC04675879

 MMsINC code: MMs00775975
Type: Neutral
Formula: C27H26N4O
SMILES:   O(Cc1ccccc1)c1cc(N(CC)CC)ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C27H26N4O/c1-3-31(4-2)23-15-14-21(26(17-23)32-19-20-10-6-5-7-11-20)16-22(18-28)27-29-24-12-8-9-13-25(24)30-27/h5-17H,3-4,19H2,1-2H3,(H,29,30)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -6.67075  SlogP: 6.31868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562758  Sterimol/B1: 2.49054  Sterimol/B2: 3.07057  Sterimol/B3: 4.5308
  Sterimol/B4: 12.1067  Sterimol/L: 18.3127 
 
 Surface and Volume Properties
  Accessible surface: 760.533  Positive charged surface: 462.329  Negative charged surface: 298.204  Volume: 431.5
  Hydrophobic surface: 609.59  Hydrophilic surface: 150.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.