PUBCHEM-ZINC02389845

MMsINC code: MMs02886949

• Type: Ionized
• Formula: C₆H₁₈N₂+2
• SMILES: [NH2+](CCCC[NH2+]C)C
• InChI: InChI=1/C6H16N2/c1-7-5-3-4-6-8-2/h7-8H,3-6H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=13.9487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: 0.52082
• SlogP: -1.847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484108
• Sterimol/B1: 2.37444
• Sterimol/B2: 2.38772
• Sterimol/B3: 2.38865
• Sterimol/B4: 2.78131
• Sterimol/L: 13.3437

Surface and Volume Properties

• Accessible surface: 364.932
• Positive charged surface: 357.107
• Negative charged surface: 7.82568
• Volume: 150.375
• Hydrophobic surface: 239.935
• Hydrophilic surface: 124.997

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