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NCID-ZINC04628938

 MMsINC code: MMs02392276
Type: Neutral
Formula: C19H18F6N2O
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc(cc(c1)C(O)C1NCCCC1)C(F)(F)F
InChI:   InChI=1/C19H18F6N2O/c20-18(21,22)13-6-4-11(5-7-13)15-9-12(10-16(27-15)19(23,24)25)17(28)14-3-1-2-8-26-14/h4-7,9-10,14,17,26,28H,1-3,8H2/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.354 g/mol  logS: -5.08005  SlogP: 5.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806956  Sterimol/B1: 3.31189  Sterimol/B2: 4.24512  Sterimol/B3: 5.63058
  Sterimol/B4: 5.91203  Sterimol/L: 16.0658 
 
 Surface and Volume Properties
  Accessible surface: 605.848  Positive charged surface: 273.814  Negative charged surface: 326.499  Volume: 329.625
  Hydrophobic surface: 343.492  Hydrophilic surface: 262.356
 
 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


MMs02392277
NCID-ZINC04628938