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CHEMBRIDGE-ZINC02490862

 MMsINC code: MMs00710824
Type: Ionized
Formula: C17H19F3N3+
SMILES:   FC(F)(F)c1ccccc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C17H18F3N3/c18-17(19,20)15-6-2-1-5-14(15)13-22-9-11-23(12-10-22)16-7-3-4-8-21-16/h1-8H,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.354 g/mol  logS: -3.2122  SlogP: 2.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947127  Sterimol/B1: 2.39032  Sterimol/B2: 2.81099  Sterimol/B3: 4.6961
  Sterimol/B4: 6.21131  Sterimol/L: 16.3642 
 
 Surface and Volume Properties
  Accessible surface: 534.052  Positive charged surface: 334.001  Negative charged surface: 200.052  Volume: 297.375
  Hydrophobic surface: 422.523  Hydrophilic surface: 111.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00710822
CHEMBRIDGE-ZINC02490862