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ASINEX-ZINC04190691

 MMsINC code: MMs00316798
Type: Ionized
Formula: C18H26N5O2+
SMILES:   O1CC[NH+](CC1)C(c1ccc(O)cc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H25N5O2/c24-16-8-6-14(7-9-16)17(22-10-12-25-13-11-22)18-19-20-21-23(18)15-4-2-1-3-5-15/h6-9,15,17,24H,1-5,10-13H2/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -2.07692  SlogP: 1.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154639  Sterimol/B1: 2.40433  Sterimol/B2: 5.26045  Sterimol/B3: 6.00459
  Sterimol/B4: 6.80642  Sterimol/L: 14.0879 
 
 Surface and Volume Properties
  Accessible surface: 575.048  Positive charged surface: 414.92  Negative charged surface: 126.848  Volume: 339.125
  Hydrophobic surface: 470.992  Hydrophilic surface: 104.056
 
 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:


MMs00316797
ASINEX-ZINC04190691