NCID-ZINC01726394

MMsINC code: MMs02350097

• Type: Neutral
• Formula: C₅H₁₀N+
• SMILES: [N+](C(C)(C)C)#C
• InChI: InChI=1/C5H10N/c1-5(2,3)6-4/h4H,1-3H3/q+1

Potential Energy
Epot(MMFF94)=13.7568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.142 g/mol
• logS: -0.52036
• SlogP: 1.7476
• Reactive groups: 0

Topological Properties

• Globularity: 0.663715
• Sterimol/B1: 2.35042
• Sterimol/B2: 2.62624
• Sterimol/B3: 4.14281
• Sterimol/B4: 4.89433
• Sterimol/L: 8.18677

Surface and Volume Properties

• Accessible surface: 278.524
• Positive charged surface: 222.01
• Negative charged surface: 56.5148
• Volume: 107.5
• Hydrophobic surface: 165.428
• Hydrophilic surface: 113.096

Pharmacophoric Properties

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