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PUBCHEM-ZINC05972862

 MMsINC code: MMs03468389
Type: Neutral
Formula: C8H20N2
SMILES:   NCC(CCC)(CC)CN
InChI:   InChI=1/C8H20N2/c1-3-5-8(4-2,6-9)7-10/h3-7,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -1.12423  SlogP: 1.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250379  Sterimol/B1: 2.72053  Sterimol/B2: 3.57822  Sterimol/B3: 4.35721
  Sterimol/B4: 5.0901  Sterimol/L: 10.6024 
 
 Surface and Volume Properties
  Accessible surface: 357.169  Positive charged surface: 283.4  Negative charged surface: 73.7693  Volume: 172.25
  Hydrophobic surface: 210.879  Hydrophilic surface: 146.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03468390
PUBCHEM-ZINC05972862