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PUBCHEM-ZINC03742586

 MMsINC code: MMs03067489
Type: Ionized
Formula: C22H24NO2-
SMILES:   O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)c(ccc2)C(C)C
InChI:   InChI=1/C22H25NO2/c1-13(2)15-8-10-16(11-9-15)21-19(12-20(24)25)18-7-5-6-17(14(3)4)22(18)23-21/h5-11,13-14,23H,12H2,1-4H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.439 g/mol  logS: -7.05655  SlogP: 4.37407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642526  Sterimol/B1: 2.73161  Sterimol/B2: 3.34134  Sterimol/B3: 4.53996
  Sterimol/B4: 8.32382  Sterimol/L: 16.1427 
 
 Surface and Volume Properties
  Accessible surface: 620.293  Positive charged surface: 378.855  Negative charged surface: 237.131  Volume: 350.25
  Hydrophobic surface: 460.522  Hydrophilic surface: 159.771
 
 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:


MMs03067488
PUBCHEM-ZINC03742586