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CHEMBRIDGE-ZINC04703439

 MMsINC code: MMs00778820
Type: Neutral
Formula: C19H29F3N2+2
SMILES:   FC(F)(F)c1ccccc1C[NH+]1CCC([NH+]2CCCCCC2)CC1
InChI:   InChI=1/C19H27F3N2/c20-19(21,22)18-8-4-3-7-16(18)15-23-13-9-17(10-14-23)24-11-5-1-2-6-12-24/h3-4,7-8,17H,1-2,5-6,9-15H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.449 g/mol  logS: -3.67029  SlogP: 2.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901332  Sterimol/B1: 2.47568  Sterimol/B2: 3.48691  Sterimol/B3: 4.48266
  Sterimol/B4: 6.16365  Sterimol/L: 16.7504 
 
 Surface and Volume Properties
  Accessible surface: 572.906  Positive charged surface: 404.584  Negative charged surface: 168.322  Volume: 338.75
  Hydrophobic surface: 464.753  Hydrophilic surface: 108.153
 
 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


MMs00778821
CHEMBRIDGE-ZINC04703439