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ASINEX-ZINC04190723

 MMsINC code: MMs00316812
Type: Ionized
Formula: C18H26N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCCCC1)c1nnnn1C1CCCC1
InChI:   InChI=1/C18H25N5O/c24-16-10-8-14(9-11-16)17(22-12-4-1-5-13-22)18-19-20-21-23(18)15-6-2-3-7-15/h8-11,15,17,24H,1-7,12-13H2/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=28.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -2.02437  SlogP: 1.843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130933  Sterimol/B1: 2.43976  Sterimol/B2: 5.1475  Sterimol/B3: 5.68436
  Sterimol/B4: 6.613  Sterimol/L: 14.531 
 
 Surface and Volume Properties
  Accessible surface: 568.929  Positive charged surface: 400.837  Negative charged surface: 134.967  Volume: 332.375
  Hydrophobic surface: 488.081  Hydrophilic surface: 80.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00316811
ASINEX-ZINC04190723