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ASINEX-ZINC00027939

 MMsINC code: MMs00059484
Type: Neutral
Formula: C19H15NO2
SMILES:   O1C(=N\C(=C/C=C/c2ccccc2)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H15NO2/c1-14-10-12-16(13-11-14)18-20-17(19(21)22-18)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3/b8-5+,17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -6.3502  SlogP: 3.89572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00154727  Sterimol/B1: 2.10359  Sterimol/B2: 2.51228  Sterimol/B3: 3.6648
  Sterimol/B4: 4.23578  Sterimol/L: 19.5875 
 
 Surface and Volume Properties
  Accessible surface: 563.26  Positive charged surface: 293.159  Negative charged surface: 270.101  Volume: 291
  Hydrophobic surface: 489.642  Hydrophilic surface: 73.618
 
 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.