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PUBCHEM-ZINC02525357

 MMsINC code: MMs02893493
Type: Ionized
Formula: C13H28N3O2+
SMILES:   O(C(C)(C)C)C(=O)NCCCC[NH+]1CCNCC1
InChI:   InChI=1/C13H27N3O2/c1-13(2,3)18-12(17)15-6-4-5-9-16-10-7-14-8-11-16/h14H,4-11H2,1-3H3,(H,15,17)/p+1

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Potential Energy
Epot(MMFF94)=32.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.386 g/mol  logS: -1.01438  SlogP: -0.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368077  Sterimol/B1: 2.51589  Sterimol/B2: 2.70046  Sterimol/B3: 4.29427
  Sterimol/B4: 4.90257  Sterimol/L: 18.0925 
 
 Surface and Volume Properties
  Accessible surface: 566.8  Positive charged surface: 477.56  Negative charged surface: 89.2397  Volume: 282.5
  Hydrophobic surface: 414.093  Hydrophilic surface: 152.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs02893492
PUBCHEM-ZINC02525357