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ENAMINE-ZINC03259773

 MMsINC code: MMs01335995
Type: Tautomer
Formula: C22H15FN2O2
SMILES:   Fc1ccc(N\C=C/2\c3c(cccc3)C(=O)N(C\2=O)c2ccccc2)cc1
InChI:   InChI=1/C22H15FN2O2/c23-15-10-12-16(13-11-15)24-14-20-18-8-4-5-9-19(18)21(26)25(22(20)27)17-6-2-1-3-7-17/h1-14,24H/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.372 g/mol  logS: -5.92653  SlogP: 4.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484074  Sterimol/B1: 3.00928  Sterimol/B2: 3.60797  Sterimol/B3: 3.75061
  Sterimol/B4: 8.91237  Sterimol/L: 17.1072 
 
 Surface and Volume Properties
  Accessible surface: 593.028  Positive charged surface: 287.235  Negative charged surface: 305.793  Volume: 328.625
  Hydrophobic surface: 528.413  Hydrophilic surface: 64.615
 
 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:


MMs01335994
ENAMINE-ZINC03259773