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PUBCHEM-ZINC03757513

 MMsINC code: MMs03072074
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)(C)C)-c1ccc(cc1)CC
InChI:   InChI=1/C22H23NO2/c1-5-14-6-8-15(9-7-14)20-13-18(21(24)25)17-12-16(22(2,3)4)10-11-19(17)23-20/h6-13H,5H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -7.34672  SlogP: 5.45987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279457  Sterimol/B1: 2.73018  Sterimol/B2: 3.76606  Sterimol/B3: 4.51128
  Sterimol/B4: 6.92923  Sterimol/L: 18.3844 
 
 Surface and Volume Properties
  Accessible surface: 607.117  Positive charged surface: 365.851  Negative charged surface: 230.908  Volume: 341.75
  Hydrophobic surface: 430.072  Hydrophilic surface: 177.045
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03072075
PUBCHEM-ZINC03757513