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PUBCHEM-ZINC03757253

 MMsINC code: MMs03071813
Type: Ionized
Formula: C21H20NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C(C)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H21NO2/c1-12(2)15-7-8-19-17(10-15)18(21(23)24)11-20(22-19)16-6-5-13(3)14(4)9-16/h5-12H,1-4H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.396 g/mol  logS: -7.05065  SlogP: 4.00554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346578  Sterimol/B1: 3.34416  Sterimol/B2: 3.87866  Sterimol/B3: 4.34425
  Sterimol/B4: 6.39197  Sterimol/L: 17.362 
 
 Surface and Volume Properties
  Accessible surface: 590.339  Positive charged surface: 328.546  Negative charged surface: 252.405  Volume: 326.375
  Hydrophobic surface: 456.493  Hydrophilic surface: 133.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03071812
PUBCHEM-ZINC03757253