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PUBCHEM-ZINC05843214

 MMsINC code: MMs03411958
Type: Ionized
Formula: C7H18N2+2
SMILES:   [NH3+]C1CCCCC1C[NH3+]
InChI:   InChI=1/C7H16N2/c8-5-6-3-1-2-4-7(6)9/h6-7H,1-5,8-9H2/p+2/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=26.2156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.27018  SlogP: -0.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163391  Sterimol/B1: 2.50925  Sterimol/B2: 2.5807  Sterimol/B3: 3.24755
  Sterimol/B4: 6.14852  Sterimol/L: 9.98014 
 
 Surface and Volume Properties
  Accessible surface: 335.994  Positive charged surface: 310.729  Negative charged surface: 25.2647  Volume: 152.5
  Hydrophobic surface: 204.783  Hydrophilic surface: 131.211
 
 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:


MMs03411957
PUBCHEM-ZINC05843214