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PUBCHEM-ZINC03746174

 MMsINC code: MMs03068268
Type: Ionized
Formula: C22H24NO2-
SMILES:   O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1C)C)C(C)(C)C
InChI:   InChI=1/C22H25NO2/c1-13-6-8-16(14(2)10-13)21-18(12-20(24)25)17-11-15(22(3,4)5)7-9-19(17)23-21/h6-11,23H,12H2,1-5H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.439 g/mol  logS: -7.3287  SlogP: 4.04161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646544  Sterimol/B1: 2.95464  Sterimol/B2: 3.86818  Sterimol/B3: 4.78786
  Sterimol/B4: 5.06812  Sterimol/L: 17.4232 
 
 Surface and Volume Properties
  Accessible surface: 604.766  Positive charged surface: 365.498  Negative charged surface: 235.038  Volume: 350.125
  Hydrophobic surface: 471.594  Hydrophilic surface: 133.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03068267
PUBCHEM-ZINC03746174