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PUBCHEM-ZINC06036451

 MMsINC code: MMs03506283
Type: Ionized
Formula: C7H16N2+2
SMILES:   [NH3+]C(CCC([NH3+])C)C#C
InChI:   InChI=1/C7H14N2/c1-3-7(9)5-4-6(2)8/h1,6-7H,4-5,8-9H2,2H3/p+2/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=12.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.57388  SlogP: -1.35929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11916  Sterimol/B1: 2.35744  Sterimol/B2: 2.70305  Sterimol/B3: 3.43361
  Sterimol/B4: 4.11287  Sterimol/L: 11.9026 
 
 Surface and Volume Properties
  Accessible surface: 362.727  Positive charged surface: 272.748  Negative charged surface: 89.9796  Volume: 157.75
  Hydrophobic surface: 212.359  Hydrophilic surface: 150.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03506282
PUBCHEM-ZINC06036451