NCID-ZINC01679569

MMsINC code: MMs02314147

• Type: Tautomer
• Formula: C₆H₁₈N₂+2
• SMILES: [NH3+]C(CC([NH3+])C)(C)C
• InChI: InChI=1/C6H16N2/c1-5(7)4-6(2,3)8/h5H,4,7-8H2,1-3H3/p+2/t5-/m0/s1

Potential Energy
Epot(MMFF94)=34.0919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: -0.10788
• SlogP: -0.9726
• Reactive groups: 0

Topological Properties

• Globularity: 0.260757
• Sterimol/B1: 2.29256
• Sterimol/B2: 3.38426
• Sterimol/B3: 3.50037
• Sterimol/B4: 4.61691
• Sterimol/L: 9.47768

Surface and Volume Properties

• Accessible surface: 327.692
• Positive charged surface: 276.752
• Negative charged surface: 50.9399
• Volume: 148.125
• Hydrophobic surface: 158.911
• Hydrophilic surface: 168.781

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