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PUBCHEM-ZINC06258129

 MMsINC code: MMs03643827
Type: Neutral
Formula: C22H19F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCC1C(O)=O)c1c2c(ncc1)cccc2
InChI:   InChI=1/C22H19F3N2O2/c23-22(24,25)15-6-3-5-14(13-15)20(27-12-4-9-19(27)21(28)29)17-10-11-26-18-8-2-1-7-16(17)18/h1-3,5-8,10-11,13,19-20H,4,9,12H2,(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)=134.03 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: 0.312859  Sterimol/B1: 2.50358  Sterimol/B2: 2.82961  Sterimol/B3: 6.91888
  Sterimol/B4: 8.71621  Sterimol/L: 12.6866 
 
 Surface and Volume Properties
  Accessible surface: 592.762  Positive charged surface: 330.634  Negative charged surface: 260.377  Volume: 350.5
  Hydrophobic surface: 406.974  Hydrophilic surface: 185.788
 
 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


MMs03643828
PUBCHEM-ZINC06258129