PUBCHEM-ZINC04521361

MMsINC code: MMs03127761

• Type: Ionized
• Formula: C₆H₁₈N₂+2
• SMILES: [NH3+]CC(CCC[NH3+])C
• InChI: InChI=1/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3/p+2/t6-/m1/s1

Potential Energy
Epot(MMFF94)=12.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: 0.26844
• SlogP: -1.1135
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805756
• Sterimol/B1: 2.12528
• Sterimol/B2: 2.57995
• Sterimol/B3: 3.08936
• Sterimol/B4: 4.84006
• Sterimol/L: 11.7535

Surface and Volume Properties

• Accessible surface: 352.249
• Positive charged surface: 327.769
• Negative charged surface: 24.4801
• Volume: 149.25
• Hydrophobic surface: 178.576
• Hydrophilic surface: 173.673

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1