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ASINEX-ZINC04968829

 MMsINC code: MMs00417904
Type: Ionized
Formula: C15H24N5O+
SMILES:   O=C(NC1CCCC1)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H23N5O/c21-14(18-13-4-1-2-5-13)12-19-8-10-20(11-9-19)15-16-6-3-7-17-15/h3,6-7,13H,1-2,4-5,8-12H2,(H,18,21)/p+1

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Potential Energy
Epot(MMFF94)=53.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -1.96772  SlogP: -0.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457224  Sterimol/B1: 2.98876  Sterimol/B2: 3.39904  Sterimol/B3: 4.02639
  Sterimol/B4: 5.59008  Sterimol/L: 17.8531 
 
 Surface and Volume Properties
  Accessible surface: 558.92  Positive charged surface: 468.683  Negative charged surface: 90.2369  Volume: 294.75
  Hydrophobic surface: 465.421  Hydrophilic surface: 93.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00417903
ASINEX-ZINC04968829