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ASINEX-ZINC04968272

 MMsINC code: MMs00417166
Type: Neutral
Formula: C20H29F3N5+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CC(CCC1)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-11-7-8-14(2)13-27)15-9-6-10-16(12-15)20(21,22)23/h6,9-10,12,14,17H,5,7-8,11,13H2,1-4H3/p+1/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.481 g/mol  logS: -3.87212  SlogP: 3.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203849  Sterimol/B1: 4.15391  Sterimol/B2: 4.25283  Sterimol/B3: 5.1673
  Sterimol/B4: 9.29771  Sterimol/L: 14.4669 
 
 Surface and Volume Properties
  Accessible surface: 633.309  Positive charged surface: 363.089  Negative charged surface: 236.464  Volume: 378.875
  Hydrophobic surface: 442.287  Hydrophilic surface: 191.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00417167
ASINEX-ZINC04968272