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PUBCHEM-ZINC03735529

 MMsINC code: MMs03063562
Type: Ionized
Formula: C19H18F3N2+
SMILES:   FC(F)(F)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C19H17F3N2/c1-11-2-7-16-15(10-11)14-8-9-23-17(18(14)24-16)12-3-5-13(6-4-12)19(20,21)22/h2-7,10,17,23-24H,8-9H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.361 g/mol  logS: -5.02605  SlogP: 4.11099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789985  Sterimol/B1: 3.12261  Sterimol/B2: 3.46159  Sterimol/B3: 4.1885
  Sterimol/B4: 6.88936  Sterimol/L: 16.5032 
 
 Surface and Volume Properties
  Accessible surface: 561.485  Positive charged surface: 314.049  Negative charged surface: 241.529  Volume: 304.875
  Hydrophobic surface: 404.951  Hydrophilic surface: 156.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03063561
PUBCHEM-ZINC03735529