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ASINEX-ZINC00176734

 MMsINC code: MMs00085186
Type: Neutral
Formula: C18H15NO2
SMILES:   O1C(=N\C(=C/c2cc(ccc2)C)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C18H15NO2/c1-12-6-8-15(9-7-12)17-19-16(18(20)21-17)11-14-5-3-4-13(2)10-14/h3-11H,1-2H3/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -6.00485  SlogP: 3.64794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195805  Sterimol/B1: 2.91116  Sterimol/B2: 3.06094  Sterimol/B3: 4.07775
  Sterimol/B4: 4.59063  Sterimol/L: 17.2503 
 
 Surface and Volume Properties
  Accessible surface: 530.527  Positive charged surface: 305.042  Negative charged surface: 225.484  Volume: 276.75
  Hydrophobic surface: 468.472  Hydrophilic surface: 62.055
 
 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.