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CHEMBLOCK-ZINC04653363

 MMsINC code: MMs00567690
Type: Tautomer
Formula: C6H18N2+2
SMILES:   [NH3+]C(C(C)(C)C)C[NH3+]
InChI:   InChI=1/C6H16N2/c1-6(2,3)5(8)4-7/h5H,4,7-8H2,1-3H3/p+2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.224 g/mol  logS: 0.143  SlogP: -1.1151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297926  Sterimol/B1: 2.05393  Sterimol/B2: 3.72179  Sterimol/B3: 3.74929
  Sterimol/B4: 4.79746  Sterimol/L: 9.40745 
 
 Surface and Volume Properties
  Accessible surface: 323.852  Positive charged surface: 279.293  Negative charged surface: 44.559  Volume: 148.875
  Hydrophobic surface: 158.306  Hydrophilic surface: 165.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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