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CHEMBLOCK-ZINC00109886

 MMsINC code: MMs00499196
Type: Neutral
Formula: C6H16N2
SMILES:   NC(C(C)(C)C)CN
InChI:   InChI=1/C6H16N2/c1-6(2,3)5(8)4-7/h5H,4,7-8H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.09422  SlogP: 0.3185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348574  Sterimol/B1: 2.10848  Sterimol/B2: 2.91823  Sterimol/B3: 3.86156
  Sterimol/B4: 5.29759  Sterimol/L: 9.326 
 
 Surface and Volume Properties
  Accessible surface: 313.476  Positive charged surface: 240.601  Negative charged surface: 72.8752  Volume: 140
  Hydrophobic surface: 156.209  Hydrophilic surface: 157.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00499198
CHEMBLOCK-ZINC00109886


MMs00499197
CHEMBLOCK-ZINC00109886