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PUBCHEM-ZINC03688068

 MMsINC code: MMs03042489
Type: Ionized
Formula: C21H24F3N2+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(cc3)CC)c2CCCC[NH3+])cc1
InChI:   InChI=1/C21H23F3N2/c1-2-14-6-8-15(9-7-14)20-17(5-3-4-12-25)18-13-16(21(22,23)24)10-11-19(18)26-20/h6-11,13,26H,2-5,12,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.431 g/mol  logS: -6.22119  SlogP: 5.29214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718249  Sterimol/B1: 3.60887  Sterimol/B2: 3.71274  Sterimol/B3: 4.84429
  Sterimol/B4: 8.83891  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 648.377  Positive charged surface: 402.919  Negative charged surface: 241.736  Volume: 350.375
  Hydrophobic surface: 423.904  Hydrophilic surface: 224.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042488
PUBCHEM-ZINC03688068