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ASINEX-ZINC04860116

 MMsINC code: MMs00387101
Type: Neutral
Formula: C20H23FN5S+
SMILES:   S1CC[NH+](CC1)C(c1ccc(F)cc1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C20H22FN5S/c21-18-8-6-17(7-9-18)19(25-12-14-27-15-13-25)20-22-23-24-26(20)11-10-16-4-2-1-3-5-16/h1-9,19H,10-15H2/p+1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=65.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -3.94132  SlogP: 2.13787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16772  Sterimol/B1: 2.44828  Sterimol/B2: 5.03482  Sterimol/B3: 5.86342
  Sterimol/B4: 6.12033  Sterimol/L: 15.4856 
 
 Surface and Volume Properties
  Accessible surface: 596.913  Positive charged surface: 341.214  Negative charged surface: 221.716  Volume: 369.625
  Hydrophobic surface: 509.605  Hydrophilic surface: 87.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00387102
ASINEX-ZINC04860116