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PUBCHEM-ZINC00325381

 MMsINC code: MMs02654700
Type: Neutral
Formula: C23H17NO2
SMILES:   O1C(=N\C(=C/C(=C/c2ccccc2)/C)\C1=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H17NO2/c1-16(14-17-8-3-2-4-9-17)15-21-23(25)26-22(24-21)20-13-7-11-18-10-5-6-12-19(18)20/h2-15H,1H3/b16-14-,21-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.394 g/mol  logS: -8.08456  SlogP: 5.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983359  Sterimol/B1: 2.3269  Sterimol/B2: 2.58241  Sterimol/B3: 5.31652
  Sterimol/B4: 7.10916  Sterimol/L: 16.1806 
 
 Surface and Volume Properties
  Accessible surface: 586.495  Positive charged surface: 300.568  Negative charged surface: 274.856  Volume: 334.5
  Hydrophobic surface: 516.445  Hydrophilic surface: 70.05
 
 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.