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CHEMBRIDGE-ZINC04840095

 MMsINC code: MMs00797556
Type: Tautomer
Formula: C12H20F3N3+2
SMILES:   FC(F)(F)c1ccc([nH+]c1)NCC[NH+](CC)CC
InChI:   InChI=1/C12H18F3N3/c1-3-18(4-2)8-7-16-11-6-5-10(9-17-11)12(13,14)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.307 g/mol  logS: -1.79454  SlogP: 1.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612292  Sterimol/B1: 2.09055  Sterimol/B2: 2.54461  Sterimol/B3: 4.9671
  Sterimol/B4: 5.11298  Sterimol/L: 16.0663 
 
 Surface and Volume Properties
  Accessible surface: 507.188  Positive charged surface: 329.507  Negative charged surface: 177.681  Volume: 250
  Hydrophobic surface: 269.167  Hydrophilic surface: 238.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00797555
CHEMBRIDGE-ZINC04840095