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PUBCHEM-ZINC05113426

 MMsINC code: MMs03201683
Type: Ionized
Formula: C10H27F2N4+3
SMILES:   FC(F)(CC[NH2+]CCC[NH3+])CNCCC[NH3+]
InChI:   InChI=1/C10H24F2N4/c11-10(12,9-16-7-2-5-14)3-8-15-6-1-4-13/h15-16H,1-9,13-14H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.35 g/mol  logS: 0.25738  SlogP: -2.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176744  Sterimol/B1: 2.46128  Sterimol/B2: 2.50111  Sterimol/B3: 2.67184
  Sterimol/B4: 3.03614  Sterimol/L: 20.4522 
 
 Surface and Volume Properties
  Accessible surface: 552.227  Positive charged surface: 486.664  Negative charged surface: 65.5631  Volume: 251
  Hydrophobic surface: 289.389  Hydrophilic surface: 262.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs03201682
PUBCHEM-ZINC05113426