PUBCHEM-ZINC05884795

MMsINC code: MMs03428279

• Type: Neutral
• Formula: C₆H₁₄N₂-2
• SMILES: [NH-]C(C([NH-])(C)C)(C)C
• InChI: InChI=1/C6H14N2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3/q-2

Potential Energy
Epot(MMFF94)=65.7775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.192 g/mol
• logS: -0.33088
• SlogP: 1.1094
• Reactive groups: 0

Topological Properties

• Globularity: 0.66905
• Sterimol/B1: 2.21145
• Sterimol/B2: 2.40186
• Sterimol/B3: 4.56854
• Sterimol/B4: 4.79512
• Sterimol/L: 8.50307

Surface and Volume Properties

• Accessible surface: 296.545
• Positive charged surface: 186.254
• Negative charged surface: 110.291
• Volume: 132.625
• Hydrophobic surface: 156.556
• Hydrophilic surface: 139.989

Pharmacophoric Properties

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