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PUBCHEM-ZINC06269986

 MMsINC code: MMs03650618
Type: Neutral
Formula: C22H19F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCC1C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H19F3N2O2/c23-22(24,25)17-7-3-6-15(12-17)20(27-10-4-9-19(27)21(28)29)16-11-14-5-1-2-8-18(14)26-13-16/h1-3,5-8,11-13,19-20H,4,9-10H2,(H,28,29)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.4 g/mol  logS: -5.21754  SlogP: 5.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211252  Sterimol/B1: 3.24003  Sterimol/B2: 4.96319  Sterimol/B3: 5.14249
  Sterimol/B4: 7.66612  Sterimol/L: 13.3998 
 
 Surface and Volume Properties
  Accessible surface: 596.89  Positive charged surface: 314.373  Negative charged surface: 279.75  Volume: 351.5
  Hydrophobic surface: 417.189  Hydrophilic surface: 179.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.