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IBS-ZINC04301653

 MMsINC code: MMs01883365
Type: Neutral
Formula: C17H27F6N3O2
SMILES:   FC(F)(F)C(NC(=O)C1CCCCC1)(NCCCN1CCOCC1)C(F)(F)F
InChI:   InChI=1/C17H27F6N3O2/c18-16(19,20)15(17(21,22)23,25-14(27)13-5-2-1-3-6-13)24-7-4-8-26-9-11-28-12-10-26/h13,24H,1-12H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.41 g/mol  logS: -3.99765  SlogP: 3.6555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701388  Sterimol/B1: 2.49174  Sterimol/B2: 3.28437  Sterimol/B3: 4.73715
  Sterimol/B4: 7.8258  Sterimol/L: 17.8768 
 
 Surface and Volume Properties
  Accessible surface: 640.786  Positive charged surface: 430.183  Negative charged surface: 210.603  Volume: 352.125
  Hydrophobic surface: 448.236  Hydrophilic surface: 192.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01883366
IBS-ZINC04301653