NCID-ZINC01679569

MMsINC code: MMs02314146

• Type: Neutral
• Formula: C₆H₁₆N₂
• SMILES: NC(CC(N)C)(C)C
• InChI: InChI=1/C6H16N2/c1-5(7)4-6(2,3)8/h5H,4,7-8H2,1-3H3/t5-/m0/s1

Potential Energy
Epot(MMFF94)=15.5923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: -0.15666
• SlogP: 0.461
• Reactive groups: 0

Topological Properties

• Globularity: 0.274131
• Sterimol/B1: 2.45768
• Sterimol/B2: 3.34192
• Sterimol/B3: 3.42424
• Sterimol/B4: 4.20265
• Sterimol/L: 9.67257

Surface and Volume Properties

• Accessible surface: 315.837
• Positive charged surface: 239.532
• Negative charged surface: 76.3056
• Volume: 138.25
• Hydrophobic surface: 179.09
• Hydrophilic surface: 136.747

Pharmacophoric Properties

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