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PUBCHEM-ZINC02383675

 MMsINC code: MMs02886298
Type: Neutral
Formula: C21H21F3N2O3
SMILES:   FC(F)(F)c1n(nc(-c2ccc(OCCCC)cc2O)c1Oc1ccccc1)C
InChI:   InChI=1/C21H21F3N2O3/c1-3-4-12-28-15-10-11-16(17(27)13-15)18-19(29-14-8-6-5-7-9-14)20(21(22,23)24)26(2)25-18/h5-11,13,27H,3-4,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.404 g/mol  logS: -5.83492  SlogP: 6.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561286  Sterimol/B1: 3.55995  Sterimol/B2: 4.53328  Sterimol/B3: 5.61446
  Sterimol/B4: 6.36383  Sterimol/L: 17.9009 
 
 Surface and Volume Properties
  Accessible surface: 664.454  Positive charged surface: 413.047  Negative charged surface: 251.407  Volume: 365.125
  Hydrophobic surface: 494.171  Hydrophilic surface: 170.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.