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PUBCHEM-ZINC03748425

 MMsINC code: MMs03068899
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)c1c2n(cc1-c1ccc(cc1)CC)C=CC=C2
InChI:   InChI=1/C17H15NO2/c1-2-12-6-8-13(9-7-12)14-11-18-10-4-3-5-15(18)16(14)17(19)20/h3-11H,2H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -4.16074  SlogP: 3.91317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469547  Sterimol/B1: 2.50252  Sterimol/B2: 3.65852  Sterimol/B3: 3.91966
  Sterimol/B4: 5.89923  Sterimol/L: 16.0321 
 
 Surface and Volume Properties
  Accessible surface: 506.552  Positive charged surface: 274.441  Negative charged surface: 232.111  Volume: 264.75
  Hydrophobic surface: 387.325  Hydrophilic surface: 119.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03068900
PUBCHEM-ZINC03748425