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PUBCHEM-ZINC06358143

 MMsINC code: MMs03684518
Type: Ionized
Formula: C13H28N3+
SMILES:   [NH3+]C(CC(C)C)CN1C2N(CCC2)CCC1
InChI:   InChI=1/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/p+1/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=2.23569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.388 g/mol  logS: -1.39643  SlogP: 0.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876639  Sterimol/B1: 3.05233  Sterimol/B2: 3.21495  Sterimol/B3: 3.64401
  Sterimol/B4: 6.08427  Sterimol/L: 13.7321 
 
 Surface and Volume Properties
  Accessible surface: 480.202  Positive charged surface: 417.404  Negative charged surface: 62.7979  Volume: 259.75
  Hydrophobic surface: 402.471  Hydrophilic surface: 77.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03684517
PUBCHEM-ZINC06358143