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PUBCHEM-ZINC05848550

 MMsINC code: MMs03415287
Type: Neutral
Formula: C8H16N2-2
SMILES:   [NH-]CC1CC(CCC1)C[NH-]
InChI:   InChI=1/C8H16N2/c9-5-7-2-1-3-8(4-7)6-10/h7-10H,1-6H2/q-2/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -0.44407  SlogP: 1.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116665  Sterimol/B1: 2.48311  Sterimol/B2: 2.72979  Sterimol/B3: 3.02906
  Sterimol/B4: 5.4257  Sterimol/L: 11.6815 
 
 Surface and Volume Properties
  Accessible surface: 345.526  Positive charged surface: 260.935  Negative charged surface: 84.5912  Volume: 160.125
  Hydrophobic surface: 238.42  Hydrophilic surface: 107.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.