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PUBCHEM-ZINC00478006

 MMsINC code: MMs02688694
Type: Neutral
Formula: C22H17NO2
SMILES:   O1C(=N\C(=C\c2cc(ccc2C)C)\C1=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H17NO2/c1-14-10-11-15(2)17(12-14)13-20-22(24)25-21(23-20)19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,1-2H3/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -7.88273  SlogP: 4.80114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367233  Sterimol/B1: 2.29676  Sterimol/B2: 2.49021  Sterimol/B3: 4.42532
  Sterimol/B4: 7.3794  Sterimol/L: 16.6944 
 
 Surface and Volume Properties
  Accessible surface: 578.109  Positive charged surface: 323.29  Negative charged surface: 245.68  Volume: 324.75
  Hydrophobic surface: 520.249  Hydrophilic surface: 57.86
 
 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.