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NCID-ZINC01568070

 MMsINC code: MMs02229028
Type: Neutral
Formula: C18H18F6N2O
SMILES:   FC(F)(F)c1c2nc(cc(c2ccc1)C(O)CC1NCCCC1)C(F)(F)F
InChI:   InChI=1/C18H18F6N2O/c19-17(20,21)13-6-3-5-11-12(9-15(18(22,23)24)26-16(11)13)14(27)8-10-4-1-2-7-25-10/h3,5-6,9-10,14,25,27H,1-2,4,7-8H2/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.343 g/mol  logS: -4.73332  SlogP: 5.5565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631849  Sterimol/B1: 2.48781  Sterimol/B2: 2.56608  Sterimol/B3: 4.12062
  Sterimol/B4: 8.48783  Sterimol/L: 15.7594 
 
 Surface and Volume Properties
  Accessible surface: 577.987  Positive charged surface: 277.08  Negative charged surface: 296.185  Volume: 315.875
  Hydrophobic surface: 331.6  Hydrophilic surface: 246.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02229029
NCID-ZINC01568070