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PUBCHEM-ZINC06036456

 MMsINC code: MMs03506289
Type: Ionized
Formula: C6H18N2+2
SMILES:   [NH3+]C(CCC([NH3+])C)C
InChI:   InChI=1/C6H16N2/c1-5(7)3-4-6(2)8/h5-6H,3-4,7-8H2,1-2H3/p+2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.224 g/mol  logS: 0.01756  SlogP: -0.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134266  Sterimol/B1: 2.32491  Sterimol/B2: 2.41463  Sterimol/B3: 3.41638
  Sterimol/B4: 4.02275  Sterimol/L: 11.0859 
 
 Surface and Volume Properties
  Accessible surface: 344.234  Positive charged surface: 301.479  Negative charged surface: 42.7551  Volume: 148.125
  Hydrophobic surface: 185.05  Hydrophilic surface: 159.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03506288
PUBCHEM-ZINC06036456