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ASINEX-ZINC04969426

 MMsINC code: MMs00418457
Type: Ionized
Formula: C15H33N3O+2
SMILES:   O=C(N1CCCCCCC1)C([NH2+]CCC[NH+](C)C)C
InChI:   InChI=1/C15H31N3O/c1-14(16-10-9-11-17(2)3)15(19)18-12-7-5-4-6-8-13-18/h14,16H,4-13H2,1-3H3/p+2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=48.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.449 g/mol  logS: -1.27329  SlogP: -0.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129687  Sterimol/B1: 2.12726  Sterimol/B2: 3.90957  Sterimol/B3: 4.26903
  Sterimol/B4: 8.47852  Sterimol/L: 14.7238 
 
 Surface and Volume Properties
  Accessible surface: 556.89  Positive charged surface: 491.629  Negative charged surface: 65.2609  Volume: 310.625
  Hydrophobic surface: 442.702  Hydrophilic surface: 114.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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MMs00418456
ASINEX-ZINC04969426