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PUBCHEM-ZINC06357723

 MMsINC code: MMs03684065
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+/m1/s1

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Potential Energy
Epot(MMFF94)=-0.963066 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: 0.0628354  Sterimol/B1: 2.34543  Sterimol/B2: 3.10637  Sterimol/B3: 4.06337
  Sterimol/B4: 8.82613  Sterimol/L: 16.6151 
 
 Surface and Volume Properties
  Accessible surface: 594.306  Positive charged surface: 494.99  Negative charged surface: 99.3164  Volume: 293.875
  Hydrophobic surface: 414.349  Hydrophilic surface: 179.957
 
 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:


MMs03684064
PUBCHEM-ZINC06357723