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PUBCHEM-ZINC02111853

 MMsINC code: MMs02873189
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1c2cc(ccc2nc(-c2ccc(cc2)C(C)(C)C)c1C)C
InChI:   InChI=1/C22H23NO2/c1-13-6-11-18-17(12-13)19(21(24)25)14(2)20(23-18)15-7-9-16(10-8-15)22(3,4)5/h6-12H,1-5H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -6.99197  SlogP: 5.51434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411158  Sterimol/B1: 3.43942  Sterimol/B2: 3.56813  Sterimol/B3: 3.62178
  Sterimol/B4: 6.47672  Sterimol/L: 17.1791 
 
 Surface and Volume Properties
  Accessible surface: 598.89  Positive charged surface: 352.257  Negative charged surface: 238.776  Volume: 343.625
  Hydrophobic surface: 451.464  Hydrophilic surface: 147.426
 
 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


MMs02873190
PUBCHEM-ZINC02111853