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ENAMINE-ZINC03220595

 MMsINC code: MMs01313113
Type: Tautomer
Formula: C23H15F3N2O2
SMILES:   FC(F)(F)c1ccc(N\C=C/2\c3c(cccc3)C(=O)N(C\2=O)c2ccccc2)cc1
InChI:   InChI=1/C23H15F3N2O2/c24-23(25,26)15-10-12-16(13-11-15)27-14-20-18-8-4-5-9-19(18)21(29)28(22(20)30)17-6-2-1-3-7-17/h1-14,27H/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.379 g/mol  logS: -6.6881  SlogP: 5.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412077  Sterimol/B1: 2.12312  Sterimol/B2: 3.60675  Sterimol/B3: 3.74756
  Sterimol/B4: 9.50022  Sterimol/L: 18.0964 
 
 Surface and Volume Properties
  Accessible surface: 633.872  Positive charged surface: 269.188  Negative charged surface: 364.684  Volume: 353.75
  Hydrophobic surface: 464.832  Hydrophilic surface: 169.04
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01313112
ENAMINE-ZINC03220595