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PUBCHEM-ZINC06358503

 MMsINC code: MMs03684922
Type: Ionized
Formula: C13H28N3O3+
SMILES:   O(C(=O)C(NC(=O)NCCC[NH+](C)C)C(CC)C)C
InChI:   InChI=1/C13H27N3O3/c1-6-10(2)11(12(17)19-5)15-13(18)14-8-7-9-16(3)4/h10-11H,6-9H2,1-5H3,(H2,14,15,18)/p+1/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=-0.760422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.385 g/mol  logS: -1.33374  SlogP: -0.5921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491616  Sterimol/B1: 2.30583  Sterimol/B2: 2.63596  Sterimol/B3: 4.3015
  Sterimol/B4: 8.88478  Sterimol/L: 16.3597 
 
 Surface and Volume Properties
  Accessible surface: 590.884  Positive charged surface: 493.043  Negative charged surface: 97.8412  Volume: 295.875
  Hydrophobic surface: 412.021  Hydrophilic surface: 178.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03684921
PUBCHEM-ZINC06358503