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PUBCHEM-ZINC05842613

 MMsINC code: MMs03411625
Type: Neutral
Formula: C7H14N2-2
SMILES:   [NH-]C1CCCCCC1[NH-]
InChI:   InChI=1/C7H14N2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2/q-2/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -0.49318  SlogP: 1.2535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300009  Sterimol/B1: 2.79071  Sterimol/B2: 3.26602  Sterimol/B3: 3.94688
  Sterimol/B4: 3.98305  Sterimol/L: 8.87653 
 
 Surface and Volume Properties
  Accessible surface: 310.577  Positive charged surface: 224.87  Negative charged surface: 85.7067  Volume: 139.625
  Hydrophobic surface: 215.588  Hydrophilic surface: 94.989
 
 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.