ALFAAESAR-ZINC02390372

MMsINC code: MMs00023180

• Type: Neutral
• Formula: C₇H₁₄N+
• SMILES: [NH+](CC#CCC)(C)C
• InChI: InChI=1/C7H13N/c1-4-5-6-7-8(2)3/h4,7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=0.41493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -1.22831
• SlogP: -0.455692
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842598
• Sterimol/B1: 2.43313
• Sterimol/B2: 2.92441
• Sterimol/B3: 3.24988
• Sterimol/B4: 4.21189
• Sterimol/L: 11.1841

Surface and Volume Properties

• Accessible surface: 346.944
• Positive charged surface: 295.501
• Negative charged surface: 51.443
• Volume: 144.25
• Hydrophobic surface: 231.445
• Hydrophilic surface: 115.499

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