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CHEMBLOCK-ZINC04653363

 MMsINC code: MMs00567691
Type: Ionized
Formula: C6H17N2+
SMILES:   [NH3+]C(C(C)(C)C)CN
InChI:   InChI=1/C6H16N2/c1-6(2,3)5(8)4-7/h5H,4,7-8H2,1-3H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.216 g/mol  logS: 0.11861  SlogP: -0.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323127  Sterimol/B1: 1.97617  Sterimol/B2: 3.66071  Sterimol/B3: 3.70456
  Sterimol/B4: 4.70936  Sterimol/L: 9.33032 
 
 Surface and Volume Properties
  Accessible surface: 318.234  Positive charged surface: 265.681  Negative charged surface: 52.5529  Volume: 143.125
  Hydrophobic surface: 167.204  Hydrophilic surface: 151.03
 
 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:


MMs00567689
CHEMBLOCK-ZINC04653363