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CHEMBRIDGE-ZINC01226875

 MMsINC code: MMs00690827
Type: Neutral
Formula: C24H18N2O2
SMILES:   Oc1ccccc1\C=N\c1c2c(ccc1)c(\N=C\c1ccccc1O)ccc2
InChI:   InChI=1/C24H18N2O2/c27-23-13-3-1-7-17(23)15-25-21-11-5-10-20-19(21)9-6-12-22(20)26-16-18-8-2-4-14-24(18)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)=122.667 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: 0.037382  Sterimol/B1: 2.33912  Sterimol/B2: 4.5916  Sterimol/B3: 4.84609
  Sterimol/B4: 5.50635  Sterimol/L: 21.0753 
 
 Surface and Volume Properties
  Accessible surface: 657.269  Positive charged surface: 378.968  Negative charged surface: 267.27  Volume: 361.5
  Hydrophobic surface: 569.385  Hydrophilic surface: 87.884
 
 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.