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PUBCHEM-ZINC00575149

 MMsINC code: MMs02708052
Type: Ionized
Formula: C15H14NO2-
SMILES:   O=C([O-])c1cc(NCc2ccc(cc2)C)ccc1
InChI:   InChI=1/C15H15NO2/c1-11-5-7-12(8-6-11)10-16-14-4-2-3-13(9-14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.282 g/mol  logS: -3.65301  SlogP: 2.23702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581876  Sterimol/B1: 3.63952  Sterimol/B2: 3.64218  Sterimol/B3: 4.28797
  Sterimol/B4: 4.76836  Sterimol/L: 16.0169 
 
 Surface and Volume Properties
  Accessible surface: 492.355  Positive charged surface: 267.086  Negative charged surface: 225.269  Volume: 241.375
  Hydrophobic surface: 386.733  Hydrophilic surface: 105.622
 
 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:


MMs02708051
PUBCHEM-ZINC00575149