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ENAMINE-ZINC03213081

 MMsINC code: MMs01308321
Type: Tautomer
Formula: C23H18N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C23H18N2O2/c1-16-11-13-17(14-12-16)24-15-21-19-9-5-6-10-20(19)22(26)25(23(21)27)18-7-3-2-4-8-18/h2-15,24H,1H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -6.10547  SlogP: 4.63502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341117  Sterimol/B1: 3.04602  Sterimol/B2: 3.26778  Sterimol/B3: 3.62017
  Sterimol/B4: 8.71317  Sterimol/L: 17.7777 
 
 Surface and Volume Properties
  Accessible surface: 611.945  Positive charged surface: 322.024  Negative charged surface: 289.921  Volume: 344
  Hydrophobic surface: 550.584  Hydrophilic surface: 61.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01308320
ENAMINE-ZINC03213081