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ENAMINE-ZINC02648416

 MMsINC code: MMs01273706
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1cc(NCc2c3c(ccc2)cccc3)ccc1
InChI:   InChI=1/C18H15NO2/c20-18(21)14-7-4-9-16(11-14)19-12-15-8-3-6-13-5-1-2-10-17(13)15/h1-11,19H,12H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -4.79652  SlogP: 4.4165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103353  Sterimol/B1: 2.38776  Sterimol/B2: 3.687  Sterimol/B3: 4.57198
  Sterimol/B4: 6.96081  Sterimol/L: 15.3905 
 
 Surface and Volume Properties
  Accessible surface: 523.782  Positive charged surface: 280.864  Negative charged surface: 233.262  Volume: 273.75
  Hydrophobic surface: 410.035  Hydrophilic surface: 113.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01273707
ENAMINE-ZINC02648416