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ASINEX-ZINC04860152

 MMsINC code: MMs00387164
Type: Neutral
Formula: C17H26N5S+
SMILES:   S1CC[NH+](CC1)C(C(C)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C17H25N5S/c1-14(2)16(21-10-12-23-13-11-21)17-18-19-20-22(17)9-8-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.496 g/mol  logS: -2.60919  SlogP: 1.60647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152364  Sterimol/B1: 2.59433  Sterimol/B2: 4.16679  Sterimol/B3: 5.01161
  Sterimol/B4: 7.55193  Sterimol/L: 15.6367 
 
 Surface and Volume Properties
  Accessible surface: 576.569  Positive charged surface: 355.886  Negative charged surface: 188.25  Volume: 339.625
  Hydrophobic surface: 463.624  Hydrophilic surface: 112.945
 
 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


MMs00387165
ASINEX-ZINC04860152