PUBCHEM-ZINC05820187

MMsINC code: MMs03399215

• Type: Ionized
• Formula: C₆H₁₈N₂+2
• SMILES: [NH3+]C([NH3+])CCCCC
• InChI: InChI=1/C6H16N2/c1-2-3-4-5-6(7)8/h6H,2-5,7-8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=-9.04062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: -0.87985
• SlogP: -0.6234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703928
• Sterimol/B1: 2.56658
• Sterimol/B2: 2.93651
• Sterimol/B3: 3.07173
• Sterimol/B4: 3.52174
• Sterimol/L: 12.014

Surface and Volume Properties

• Accessible surface: 355.56
• Positive charged surface: 317.579
• Negative charged surface: 37.9812
• Volume: 145.375
• Hydrophobic surface: 203.174
• Hydrophilic surface: 152.386

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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