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CHEMBRIDGE-ZINC02735146

 MMsINC code: MMs00714291
Type: Neutral
Formula: C19H29F3N2+2
SMILES:   FC(F)(F)c1ccccc1C[NH+]1CCC([NH+]2CC(CCC2)C)CC1
InChI:   InChI=1/C19H27F3N2/c1-15-5-4-10-24(13-15)17-8-11-23(12-9-17)14-16-6-2-3-7-18(16)19(20,21)22/h2-3,6-7,15,17H,4-5,8-14H2,1H3/p+2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.449 g/mol  logS: -3.67029  SlogP: 2.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121362  Sterimol/B1: 2.62445  Sterimol/B2: 3.65042  Sterimol/B3: 4.84844
  Sterimol/B4: 6.09189  Sterimol/L: 16.3623 
 
 Surface and Volume Properties
  Accessible surface: 580.76  Positive charged surface: 401.348  Negative charged surface: 179.413  Volume: 338.75
  Hydrophobic surface: 458.436  Hydrophilic surface: 122.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00714292
CHEMBRIDGE-ZINC02735146