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CHEMBRIDGE-ZINC00874670

 MMsINC code: MMs00645456
Type: Neutral
Formula: C19H17NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1C)C
InChI:   InChI=1/C19H17NO2/c1-11-4-6-14(13(3)8-11)18-10-16(19(21)22)15-9-12(2)5-7-17(15)20-18/h4-10H,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -5.75976  SlogP: 4.52526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445003  Sterimol/B1: 2.72219  Sterimol/B2: 3.98099  Sterimol/B3: 4.27216
  Sterimol/B4: 6.23801  Sterimol/L: 16.0143 
 
 Surface and Volume Properties
  Accessible surface: 538.527  Positive charged surface: 309.096  Negative charged surface: 220.185  Volume: 289.625
  Hydrophobic surface: 439.256  Hydrophilic surface: 99.271
 
 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


MMs00645457
CHEMBRIDGE-ZINC00874670