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PUBCHEM-ZINC03759996

 MMsINC code: MMs03073048
Type: Ionized
Formula: C22H24NO2-
SMILES:   O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C(C)C)C(C)C
InChI:   InChI=1/C22H25NO2/c1-13(2)15-5-7-16(8-6-15)22-19(12-21(24)25)18-11-17(14(3)4)9-10-20(18)23-22/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)=62.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.439 g/mol  logS: -7.37  SlogP: 4.37407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459438  Sterimol/B1: 2.32811  Sterimol/B2: 3.92449  Sterimol/B3: 4.81646
  Sterimol/B4: 6.15109  Sterimol/L: 18.3091 
 
 Surface and Volume Properties
  Accessible surface: 623.484  Positive charged surface: 383.07  Negative charged surface: 235.641  Volume: 351.375
  Hydrophobic surface: 456.49  Hydrophilic surface: 166.994
 
 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:


MMs03073047
PUBCHEM-ZINC03759996