PUBCHEM-ZINC02000644

MMsINC code: MMs02842940

• Type: Ionized
• Formula: C₆H₁₈N₂+2
• SMILES: [NH+](CC([NH3+])CC)(C)C
• InChI: InChI=1/C6H16N2/c1-4-6(7)5-8(2)3/h6H,4-5,7H2,1-3H3/p+2/t6-/m0/s1

Potential Energy
Epot(MMFF94)=48.3756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: 0.34001
• SlogP: -1.8486
• Reactive groups: 0

Topological Properties

• Globularity: 0.178813
• Sterimol/B1: 2.89002
• Sterimol/B2: 2.95613
• Sterimol/B3: 3.37649
• Sterimol/B4: 3.79687
• Sterimol/L: 10.9468

Surface and Volume Properties

• Accessible surface: 340.03
• Positive charged surface: 314.957
• Negative charged surface: 25.073
• Volume: 149.875
• Hydrophobic surface: 213.941
• Hydrophilic surface: 126.089

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