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NCID-ZINC05181360

 MMsINC code: MMs02446457
Type: Neutral
Formula: C20H15NO2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)c1c(cccc1)c(C)c2C
InChI:   InChI=1/C20H15NO2/c1-11-12(2)17-18(20(22)23)15-9-5-6-10-16(15)21-19(17)14-8-4-3-7-13(11)14/h3-10H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.345 g/mol  logS: -6.61522  SlogP: 4.85624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183831  Sterimol/B1: 2.86144  Sterimol/B2: 2.86329  Sterimol/B3: 3.14581
  Sterimol/B4: 7.67673  Sterimol/L: 14.0813 
 
 Surface and Volume Properties
  Accessible surface: 493.978  Positive charged surface: 255.897  Negative charged surface: 219.448  Volume: 288.625
  Hydrophobic surface: 404.647  Hydrophilic surface: 89.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02446458
NCID-ZINC05181360