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NANOSIN-ZINC00430136

 MMsINC code: MMs02192491
Type: Neutral
Formula: C18H15NO2
SMILES:   O1C(=N\C(=C/c2ccc(cc2)C)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C18H15NO2/c1-12-3-7-14(8-4-12)11-16-18(20)21-17(19-16)15-9-5-13(2)6-10-15/h3-11H,1-2H3/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4536 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: 0.00595853  Sterimol/B1: 2.24842  Sterimol/B2: 2.25643  Sterimol/B3: 2.52075
  Sterimol/B4: 9.02706  Sterimol/L: 15.705 
 
 Surface and Volume Properties
  Accessible surface: 530.138  Positive charged surface: 287.576  Negative charged surface: 242.563  Volume: 275.625
  Hydrophobic surface: 450.423  Hydrophilic surface: 79.715
 
 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.