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PUBCHEM-ZINC05713839

 MMsINC code: MMs03356065
Type: Ionized
Formula: C16H34N3O2+
SMILES:   O=C(NC(C)(C)C)CC([NH+](C)C)CCC(=O)NC(C)(C)C
InChI:   InChI=1/C16H33N3O2/c1-15(2,3)17-13(20)10-9-12(19(7)8)11-14(21)18-16(4,5)6/h12H,9-11H2,1-8H3,(H,17,20)(H,18,21)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=26.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.467 g/mol  logS: -1.73805  SlogP: 0.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872275  Sterimol/B1: 2.77028  Sterimol/B2: 3.56341  Sterimol/B3: 3.70549
  Sterimol/B4: 9.11286  Sterimol/L: 16.221 
 
 Surface and Volume Properties
  Accessible surface: 631.346  Positive charged surface: 503.041  Negative charged surface: 128.304  Volume: 341.25
  Hydrophobic surface: 431.337  Hydrophilic surface: 200.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03356064
PUBCHEM-ZINC05713839