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APOLLO-ZINC01759095

 MMsINC code: MMs00050009
Type: Neutral
Formula: C6H16N2
SMILES:   N(CC(N)(C)C)(C)C
InChI:   InChI=1/C6H16N2/c1-6(2,7)5-8(3)4/h5,7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.16579  SlogP: 0.2853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28339  Sterimol/B1: 2.50903  Sterimol/B2: 2.96238  Sterimol/B3: 3.97875
  Sterimol/B4: 4.32552  Sterimol/L: 9.55365 
 
 Surface and Volume Properties
  Accessible surface: 319.314  Positive charged surface: 279.881  Negative charged surface: 39.4331  Volume: 144
  Hydrophobic surface: 243.997  Hydrophilic surface: 75.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00050011
APOLLO-ZINC01759095


MMs00050010
APOLLO-ZINC01759095