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ASINEX-ZINC04969294

 MMsINC code: MMs00418291
Type: Ionized
Formula: C10H22N3O2+
SMILES:   O1CCN(CC1)C(=O)CNCC[NH+](C)C
InChI:   InChI=1/C10H21N3O2/c1-12(2)4-3-11-9-10(14)13-5-7-15-8-6-13/h11H,3-9H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=62.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.305 g/mol  logS: 0.41096  SlogP: -2.4207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370588  Sterimol/B1: 2.73016  Sterimol/B2: 2.88846  Sterimol/B3: 3.37149
  Sterimol/B4: 4.86045  Sterimol/L: 15.5488 
 
 Surface and Volume Properties
  Accessible surface: 476.27  Positive charged surface: 432.402  Negative charged surface: 43.868  Volume: 230.5
  Hydrophobic surface: 351.684  Hydrophilic surface: 124.586
 
 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:


MMs00418290
ASINEX-ZINC04969294