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PUBCHEM-ZINC05775623

 MMsINC code: MMs03382690
Type: Neutral
Formula: C24H16N2O2
SMILES:   o1c(cc(C#N)c1\N=C\c1ccc(Oc2ccccc2)cc1)-c1ccccc1
InChI:   InChI=1/C24H16N2O2/c25-16-20-15-23(19-7-3-1-4-8-19)28-24(20)26-17-18-11-13-22(14-12-18)27-21-9-5-2-6-10-21/h1-15,17H/b26-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.404 g/mol  logS: -7.74835  SlogP: 6.36118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270782  Sterimol/B1: 2.95363  Sterimol/B2: 3.34453  Sterimol/B3: 3.99335
  Sterimol/B4: 8.97217  Sterimol/L: 21.0811 
 
 Surface and Volume Properties
  Accessible surface: 665.58  Positive charged surface: 364.996  Negative charged surface: 300.583  Volume: 361.5
  Hydrophobic surface: 553.478  Hydrophilic surface: 112.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.