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PUBCHEM-ZINC02044917

 MMsINC code: MMs02864490
Type: Ionized
Formula: C6H17N2+
SMILES:   [NH3+]C(CC(N)(C)C)C
InChI:   InChI=1/C6H16N2/c1-5(7)4-6(2,3)8/h5H,4,7-8H2,1-3H3/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-9.58062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.216 g/mol  logS: -0.13227  SlogP: -0.2558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289864  Sterimol/B1: 2.52705  Sterimol/B2: 3.28853  Sterimol/B3: 3.54484
  Sterimol/B4: 4.11077  Sterimol/L: 9.79274 
 
 Surface and Volume Properties
  Accessible surface: 323.662  Positive charged surface: 267.308  Negative charged surface: 56.3539  Volume: 142.75
  Hydrophobic surface: 185.824  Hydrophilic surface: 137.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02864489
PUBCHEM-ZINC02044917