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ASINEX-ZINC04969414

 MMsINC code: MMs00418443
Type: Ionized
Formula: C15H33N3O+2
SMILES:   O=C(N1CC(CC(C1)C)C)C([NH2+]CCC[NH+](C)C)C
InChI:   InChI=1/C15H31N3O/c1-12-9-13(2)11-18(10-12)15(19)14(3)16-7-6-8-17(4)5/h12-14,16H,6-11H2,1-5H3/p+2/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=48.6447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.449 g/mol  logS: -0.95984  SlogP: -1.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773143  Sterimol/B1: 2.24348  Sterimol/B2: 3.19161  Sterimol/B3: 5.40509
  Sterimol/B4: 7.42669  Sterimol/L: 17.0128 
 
 Surface and Volume Properties
  Accessible surface: 592.686  Positive charged surface: 508.289  Negative charged surface: 84.3965  Volume: 312.5
  Hydrophobic surface: 429.397  Hydrophilic surface: 163.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00418442
ASINEX-ZINC04969414