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CHEMDIV-ZINC00202358

 MMsINC code: MMs00838800
Type: Neutral
Formula: C19H16N2O2
SMILES:   Oc1ccccc1-c1n(nc2c1C(=O)CCC2)-c1ccccc1
InChI:   InChI=1/C19H16N2O2/c22-16-11-5-4-9-14(16)19-18-15(10-6-12-17(18)23)20-21(19)13-7-2-1-3-8-13/h1-5,7-9,11,22H,6,10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -4.29741  SlogP: 3.76387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137886  Sterimol/B1: 3.19772  Sterimol/B2: 3.38428  Sterimol/B3: 4.39511
  Sterimol/B4: 8.36645  Sterimol/L: 13.5658 
 
 Surface and Volume Properties
  Accessible surface: 525.004  Positive charged surface: 318.718  Negative charged surface: 206.286  Volume: 292.125
  Hydrophobic surface: 446.257  Hydrophilic surface: 78.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.