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OAKWOOD-ZINC02576186

 MMsINC code: MMs02546718
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C20H19NO2/c1-13(2)11-14-7-9-15(10-8-14)19-12-17(20(22)23)16-5-3-4-6-18(16)21-19/h3-10,12-13H,11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -6.35758  SlogP: 4.79847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255267  Sterimol/B1: 3.2454  Sterimol/B2: 3.31223  Sterimol/B3: 5.2645
  Sterimol/B4: 5.53123  Sterimol/L: 17.1195 
 
 Surface and Volume Properties
  Accessible surface: 560.312  Positive charged surface: 327.218  Negative charged surface: 221.75  Volume: 307.875
  Hydrophobic surface: 413.41  Hydrophilic surface: 146.902
 
 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


MMs02546719
OAKWOOD-ZINC02576186