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PUBCHEM-ZINC06045935

 MMsINC code: MMs03512492
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C20H21F3N2O2/c21-20(22,23)15-9-7-14(8-10-15)18(13-16-5-1-3-11-24-16)25-12-4-2-6-17(25)19(26)27/h1,3,5,7-11,17-18H,2,4,6,12-13H2,(H,26,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -3.78702  SlogP: 4.73027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195771  Sterimol/B1: 2.50264  Sterimol/B2: 4.08041  Sterimol/B3: 4.59508
  Sterimol/B4: 8.52618  Sterimol/L: 15.2469 
 
 Surface and Volume Properties
  Accessible surface: 570.523  Positive charged surface: 319.268  Negative charged surface: 251.255  Volume: 333.125
  Hydrophobic surface: 401.353  Hydrophilic surface: 169.17
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.