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PUBCHEM-ZINC02389845

 MMsINC code: MMs02886948
Type: Neutral
Formula: C6H16N2
SMILES:   N(CCCCNC)C
InChI:   InChI=1/C6H16N2/c1-7-5-3-4-6-8-2/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.23855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.47204  SlogP: 0.2054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438474  Sterimol/B1: 2.62937  Sterimol/B2: 2.72379  Sterimol/B3: 2.75893
  Sterimol/B4: 2.92107  Sterimol/L: 13.2339 
 
 Surface and Volume Properties
  Accessible surface: 353.73  Positive charged surface: 329.864  Negative charged surface: 23.866  Volume: 145.625
  Hydrophobic surface: 300.563  Hydrophilic surface: 53.167
 
 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


MMs02886949
PUBCHEM-ZINC02389845