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CHEMBLOCK-ZINC04653363

 MMsINC code: MMs00567689
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9947 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: 0.338965  Sterimol/B1: 1.969  Sterimol/B2: 3.69375  Sterimol/B3: 3.73072
  Sterimol/B4: 4.66486  Sterimol/L: 9.37106 
 
 Surface and Volume Properties
  Accessible surface: 310.466  Positive charged surface: 233.489  Negative charged surface: 76.9768  Volume: 138.5
  Hydrophobic surface: 156.699  Hydrophilic surface: 153.767
 
 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


MMs00567690
CHEMBLOCK-ZINC04653363


MMs00567691
CHEMBLOCK-ZINC04653363