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PUBCHEM-ZINC04662561

 MMsINC code: MMs03149173
Type: Tautomer
Formula: C21H17NO2
SMILES:   Oc1ccccc1N\C=C/C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H17NO2/c23-20(14-15-22-19-8-4-5-9-21(19)24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-15,22,24H/b15-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -5.61759  SlogP: 4.8677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0014725  Sterimol/B1: 2.29479  Sterimol/B2: 2.41039  Sterimol/B3: 3.67936
  Sterimol/B4: 4.07644  Sterimol/L: 20.5207 
 
 Surface and Volume Properties
  Accessible surface: 580.911  Positive charged surface: 287.973  Negative charged surface: 281.949  Volume: 315.625
  Hydrophobic surface: 508.205  Hydrophilic surface: 72.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs03149172
PUBCHEM-ZINC04662561