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PUBCHEM-ZINC00576399

 MMsINC code: MMs02708458
Type: Ionized
Formula: C16H14NO2-
SMILES:   O=C([O-])c1ccc(\N=C\c2ccc(cc2)CC)cc1
InChI:   InChI=1/C16H15NO2/c1-2-12-3-5-13(6-4-12)11-17-15-9-7-14(8-10-15)16(18)19/h3-11H,2H2,1H3,(H,18,19)/p-1/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.293 g/mol  logS: -4.52861  SlogP: 2.36307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497381  Sterimol/B1: 2.829  Sterimol/B2: 3.61998  Sterimol/B3: 3.77989
  Sterimol/B4: 4.52706  Sterimol/L: 17.7751 
 
 Surface and Volume Properties
  Accessible surface: 509.9  Positive charged surface: 279.023  Negative charged surface: 230.877  Volume: 255.75
  Hydrophobic surface: 382.442  Hydrophilic surface: 127.458
 
 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:


MMs02708457
PUBCHEM-ZINC00576399