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PUBCHEM-ZINC05966441

 MMsINC code: MMs03466215
Type: Neutral
Formula: C6H14N2
SMILES:   NCC1N(CCC1)C
InChI:   InChI=1/C6H14N2/c1-8-4-2-3-6(8)5-7/h6H,2-5,7H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.26783  SlogP: 0.0393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184049  Sterimol/B1: 2.32328  Sterimol/B2: 2.72032  Sterimol/B3: 3.21217
  Sterimol/B4: 5.63772  Sterimol/L: 9.2249 
 
 Surface and Volume Properties
  Accessible surface: 306.197  Positive charged surface: 277.161  Negative charged surface: 29.0354  Volume: 133.5
  Hydrophobic surface: 249.271  Hydrophilic surface: 56.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03466216
PUBCHEM-ZINC05966441