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NCID-ZINC00286253

 MMsINC code: MMs02213927
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1ccc(\N=C\c2ccc(cc2)\C=N/c2ccc(O)cc2)cc1
InChI:   InChI=1/C20H16N2O2/c23-19-9-5-17(6-10-19)21-13-15-1-2-16(4-3-15)14-22-18-7-11-20(24)12-8-18/h1-14,23-24H/b21-13-,22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -4.51046  SlogP: 4.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602753  Sterimol/B1: 2.8071  Sterimol/B2: 4.55068  Sterimol/B3: 5.23424
  Sterimol/B4: 5.27999  Sterimol/L: 16.7683 
 
 Surface and Volume Properties
  Accessible surface: 584.004  Positive charged surface: 355.653  Negative charged surface: 228.351  Volume: 309
  Hydrophobic surface: 429.933  Hydrophilic surface: 154.071
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.