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CHEMBRIDGE-ZINC02489887

 MMsINC code: MMs00710733
Type: Tautomer
Formula: C18H33F3N3+3
SMILES:   FC(F)(F)c1cc(ccc1)C[NH+](CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C18H30F3N3/c1-22(2)10-6-12-24(13-7-11-23(3)4)15-16-8-5-9-17(14-16)18(19,20)21/h5,8-9,14H,6-7,10-13,15H2,1-4H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.477 g/mol  logS: -2.43903  SlogP: -0.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113088  Sterimol/B1: 2.97037  Sterimol/B2: 3.214  Sterimol/B3: 4.90675
  Sterimol/B4: 10.2348  Sterimol/L: 16.1451 
 
 Surface and Volume Properties
  Accessible surface: 662.179  Positive charged surface: 507.402  Negative charged surface: 154.777  Volume: 363.75
  Hydrophobic surface: 426.909  Hydrophilic surface: 235.27
 
 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:


MMs00710732
CHEMBRIDGE-ZINC02489887