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CHEMBRIDGE-ZINC01228643

 MMsINC code: MMs00691664
Type: Neutral
Formula: C24H18N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccccc1\N=C\c1ccccc1O
InChI:   InChI=1/C24H18N2O2/c27-23-12-6-2-8-18(23)15-25-21-10-4-5-11-22(21)26-16-20-19-9-3-1-7-17(19)13-14-24(20)28/h1-16,27-28H/b25-15+,26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.42 g/mol  logS: -6.38834  SlogP: 5.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742981  Sterimol/B1: 2.4925  Sterimol/B2: 4.81376  Sterimol/B3: 5.06782
  Sterimol/B4: 7.69028  Sterimol/L: 17.2541 
 
 Surface and Volume Properties
  Accessible surface: 644.545  Positive charged surface: 366.68  Negative charged surface: 266.884  Volume: 360.375
  Hydrophobic surface: 569.024  Hydrophilic surface: 75.521
 
 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.