ASINEX-ZINC04298706

MMsINC code: MMs00323389

• Type: Neutral
• Formula: C₈H₁₆N+
• SMILES: [NH2+](CCCC)CC#CC
• InChI: InChI=1/C8H15N/c1-3-5-7-9-8-6-4-2/h9H,3,5,7-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-7.16263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.223 g/mol
• logS: -1.62634
• SlogP: 0.373208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385763
• Sterimol/B1: 2.12317
• Sterimol/B2: 2.38324
• Sterimol/B3: 2.3941
• Sterimol/B4: 4.20945
• Sterimol/L: 14.3502

Surface and Volume Properties

• Accessible surface: 393.298
• Positive charged surface: 295.023
• Negative charged surface: 98.2744
• Volume: 160.75
• Hydrophobic surface: 290.089
• Hydrophilic surface: 103.209

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