NCID-ZINC01679569

MMsINC code: MMs02314148

• Type: Ionized
• Formula: C₆H₁₇N₂+
• SMILES: [NH3+]C(CC(N)C)(C)C
• InChI: InChI=1/C6H16N2/c1-5(7)4-6(2,3)8/h5H,4,7-8H2,1-3H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-7.05032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.216 g/mol
• logS: -0.13227
• SlogP: -0.2558
• Reactive groups: 0

Topological Properties

• Globularity: 0.289562
• Sterimol/B1: 2.54287
• Sterimol/B2: 3.32583
• Sterimol/B3: 3.57007
• Sterimol/B4: 4.118
• Sterimol/L: 9.78658

Surface and Volume Properties

• Accessible surface: 324.783
• Positive charged surface: 266.779
• Negative charged surface: 58.0043
• Volume: 142.5
• Hydrophobic surface: 184.732
• Hydrophilic surface: 140.051

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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