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PUBCHEM-ZINC06357796

 MMsINC code: MMs03684148
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)=-0.455071 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: 0.0435315  Sterimol/B1: 2.3693  Sterimol/B2: 2.5455  Sterimol/B3: 4.22397
  Sterimol/B4: 7.54528  Sterimol/L: 17.706 
 
 Surface and Volume Properties
  Accessible surface: 587.717  Positive charged surface: 495.09  Negative charged surface: 92.627  Volume: 294.625
  Hydrophobic surface: 405.738  Hydrophilic surface: 181.979
 
 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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MMs03684147
PUBCHEM-ZINC06357796