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ASINEX-ZINC04968342

 MMsINC code: MMs00417277
Type: Ionized
Formula: C17H23F3N5O2+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CCC(O)CC1)c1nnnn1CCOC
InChI:   InChI=1/C17H22F3N5O2/c1-27-10-9-25-16(21-22-23-25)15(24-7-5-14(26)6-8-24)12-3-2-4-13(11-12)17(18,19)20/h2-4,11,14-15,26H,5-10H2,1H3/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.398 g/mol  logS: -2.22528  SlogP: 1.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155823  Sterimol/B1: 3.5491  Sterimol/B2: 3.73769  Sterimol/B3: 5.47822
  Sterimol/B4: 8.44816  Sterimol/L: 15.9125 
 
 Surface and Volume Properties
  Accessible surface: 620.918  Positive charged surface: 372.402  Negative charged surface: 215.025  Volume: 342.25
  Hydrophobic surface: 421.294  Hydrophilic surface: 199.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00417276
ASINEX-ZINC04968342