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PUBCHEM-ZINC00528182

MMsINC code: MMs02699958

Type: Neutral
Formula: C23H16N2O
SMILES:   O(Cc1ccccc1)c1ccccc1\C=C(/C#N)\c1ccc(cc1)C#N
InChI:   InChI=1/C23H16N2O/c24-15-18-10-12-20(13-11-18)22(16-25)14-21-8-4-5-9-23(21)26-17-19-6-2-1-3-7-19/h1-14H,17H2/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.394 g/mol  logS: -6.18833  SlogP: 5.46787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104327  Sterimol/B1: 2.53585  Sterimol/B2: 3.65705  Sterimol/B3: 3.81021
  Sterimol/B4: 10.6596  Sterimol/L: 15.0593 
 
 Surface and Volume Properties
  Accessible surface: 636.583  Positive charged surface: 332.067  Negative charged surface: 304.516  Volume: 343.375
  Hydrophobic surface: 501.304  Hydrophilic surface: 135.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.