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PUBCHEM-ZINC06117679

 MMsINC code: MMs03546700
Type: Neutral
Formula: C19H16N2O2
SMILES:   OC(=O)Cc1c2c([nH]c1Cc1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C19H16N2O2/c22-19(23)10-15-14-6-2-4-8-17(14)21-18(15)9-12-11-20-16-7-3-1-5-13(12)16/h1-8,11,20-21H,9-10H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -3.9514  SlogP: 3.86704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126009  Sterimol/B1: 3.36028  Sterimol/B2: 3.7097  Sterimol/B3: 3.89533
  Sterimol/B4: 7.61279  Sterimol/L: 13.8585 
 
 Surface and Volume Properties
  Accessible surface: 537.879  Positive charged surface: 297.523  Negative charged surface: 231.806  Volume: 296.75
  Hydrophobic surface: 382.712  Hydrophilic surface: 155.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03546701
PUBCHEM-ZINC06117679