ALFAAESAR-ZINC01666130

MMsINC code: MMs00021659

• Type: Neutral
• Formula: C₈H₁₆N+
• SMILES: [NH+](CC#CC)(CC)CC
• InChI: InChI=1/C8H15N/c1-4-7-8-9(5-2)6-3/h5-6,8H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=3.50547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.223 g/mol
• logS: -1.36751
• SlogP: -0.065592
• Reactive groups: 0

Topological Properties

• Globularity: 0.147031
• Sterimol/B1: 2.31774
• Sterimol/B2: 2.37942
• Sterimol/B3: 4.1002
• Sterimol/B4: 5.53912
• Sterimol/L: 11.7854

Surface and Volume Properties

• Accessible surface: 367.127
• Positive charged surface: 266.319
• Negative charged surface: 100.809
• Volume: 162.375
• Hydrophobic surface: 265.178
• Hydrophilic surface: 101.949

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