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PUBCHEM-ZINC00345326

MMsINC code: MMs02660025

Type: Neutral
Formula: C20H17NO2
SMILES:   O(C)c1ccc(cc1)/C(/Oc1ccccc1)=N\c1ccccc1
InChI:   InChI=1/C20H17NO2/c1-22-18-14-12-16(13-15-18)20(21-17-8-4-2-5-9-17)23-19-10-6-3-7-11-19/h2-15H,1H3/b21-20-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -5.46795  SlogP: 4.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114111  Sterimol/B1: 3.83762  Sterimol/B2: 3.95339  Sterimol/B3: 4.50729
  Sterimol/B4: 5.56403  Sterimol/L: 15.9056 
 
 Surface and Volume Properties
  Accessible surface: 550.483  Positive charged surface: 348.238  Negative charged surface: 202.245  Volume: 306.25
  Hydrophobic surface: 531.541  Hydrophilic surface: 18.942
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.