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ALFAAESAR-ZINC01655625

 MMsINC code: MMs00021626
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCN(CC)C)(CC)C
InChI:   InChI=1/C8H20N2/c1-5-9(3)7-8-10(4)6-2/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.04074  SlogP: 0.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109802  Sterimol/B1: 2.35652  Sterimol/B2: 3.05835  Sterimol/B3: 3.18818
  Sterimol/B4: 4.05619  Sterimol/L: 13.1235 
 
 Surface and Volume Properties
  Accessible surface: 390.16  Positive charged surface: 342.225  Negative charged surface: 47.935  Volume: 178.875
  Hydrophobic surface: 342.225  Hydrophilic surface: 47.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00021627
ALFAAESAR-ZINC01655625