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PUBCHEM-ZINC00421299

 MMsINC code: MMs02680825
Type: Neutral
Formula: C18H15F3N2O
SMILES:   FC(F)(F)c1cc(NCC2=Cc3c(NC2=O)cc(cc3)C)ccc1
InChI:   InChI=1/C18H15F3N2O/c1-11-5-6-12-8-13(17(24)23-16(12)7-11)10-22-15-4-2-3-14(9-15)18(19,20)21/h2-9,22H,10H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.325 g/mol  logS: -5.34605  SlogP: 4.77292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672131  Sterimol/B1: 3.60371  Sterimol/B2: 4.21284  Sterimol/B3: 4.25065
  Sterimol/B4: 4.83848  Sterimol/L: 17.9047 
 
 Surface and Volume Properties
  Accessible surface: 565.992  Positive charged surface: 275.54  Negative charged surface: 290.452  Volume: 294
  Hydrophobic surface: 381.356  Hydrophilic surface: 184.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.