NCID-ZINC01684526

MMsINC code: MMs02317915

• Type: Neutral
• Formula: C₅H₁₀N+
• SMILES: [NH2+](CC#C)CC
• InChI: InChI=1/C5H9N/c1-3-5-6-4-2/h1,6H,4-5H2,2H3/p+1

Potential Energy
Epot(MMFF94)=-6.24399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.142 g/mol
• logS: -0.57895
• SlogP: -0.797092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839482
• Sterimol/B1: 2.14667
• Sterimol/B2: 2.38187
• Sterimol/B3: 2.38226
• Sterimol/B4: 3.47313
• Sterimol/L: 10.6644

Surface and Volume Properties

• Accessible surface: 291.165
• Positive charged surface: 191.979
• Negative charged surface: 99.1863
• Volume: 108.25
• Hydrophobic surface: 208.693
• Hydrophilic surface: 82.472

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