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ASINEX-ZINC04448429

 MMsINC code: MMs00336216
Type: Ionized
Formula: C15H24N5O+
SMILES:   O=C(N1CCCC1)C([NH+]1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C15H23N5O/c1-13(14(21)19-7-2-3-8-19)18-9-11-20(12-10-18)15-16-5-4-6-17-15/h4-6,13H,2-3,7-12H2,1H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -1.7854  SlogP: -0.8076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823241  Sterimol/B1: 2.07524  Sterimol/B2: 3.25897  Sterimol/B3: 4.24257
  Sterimol/B4: 7.23266  Sterimol/L: 16.4799 
 
 Surface and Volume Properties
  Accessible surface: 546.521  Positive charged surface: 459.084  Negative charged surface: 87.4371  Volume: 296.875
  Hydrophobic surface: 458.38  Hydrophilic surface: 88.141
 
 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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Parent related molecule:


MMs00336215
ASINEX-ZINC04448429