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IBS-ZINC04301653

 MMsINC code: MMs01883366
Type: Ionized
Formula: C17H28F6N3O2+
SMILES:   FC(F)(F)C(NC(=O)C1CCCCC1)(NCCC[NH+]1CCOCC1)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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.418 g/mol  logS: -3.97326  SlogP: 2.2384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673738  Sterimol/B1: 2.62802  Sterimol/B2: 3.56407  Sterimol/B3: 4.17001
  Sterimol/B4: 8.12557  Sterimol/L: 17.9078 
 
 Surface and Volume Properties
  Accessible surface: 647.707  Positive charged surface: 443.549  Negative charged surface: 204.158  Volume: 356.875
  Hydrophobic surface: 432.222  Hydrophilic surface: 215.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01883365
IBS-ZINC04301653