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CHEMBRIDGE-ZINC04981347

 MMsINC code: MMs00818624
Type: Neutral
Formula: C17H26F3N3+2
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)C2CC[NH+](CC2)C)ccc1
InChI:   InChI=1/C17H24F3N3/c1-21-7-5-15(6-8-21)22-9-11-23(12-10-22)16-4-2-3-14(13-16)17(18,19)20/h2-4,13,15H,5-12H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.41 g/mol  logS: -2.81706  SlogP: 0.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732353  Sterimol/B1: 3.0487  Sterimol/B2: 3.65777  Sterimol/B3: 4.13655
  Sterimol/B4: 5.64713  Sterimol/L: 16.643 
 
 Surface and Volume Properties
  Accessible surface: 566.663  Positive charged surface: 403.054  Negative charged surface: 163.608  Volume: 319.375
  Hydrophobic surface: 390.842  Hydrophilic surface: 175.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00818625
CHEMBRIDGE-ZINC04981347