PUBCHEM-ZINC05957466

MMsINC code: MMs03460300

• Type: Ionized
• Formula: C₈H₁₄N+
• SMILES: [NH+](CC=1CC=CC=1)(C)C
• InChI: InChI=1/C8H13N/c1-9(2)7-8-5-3-4-6-8/h3-5H,6-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=11.7571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.207 g/mol
• logS: -0.51603
• SlogP: 0.0172
• Reactive groups: 0

Topological Properties

• Globularity: 0.16541
• Sterimol/B1: 2.85631
• Sterimol/B2: 2.98294
• Sterimol/B3: 3.45584
• Sterimol/B4: 3.99974
• Sterimol/L: 10.4009

Surface and Volume Properties

• Accessible surface: 337.441
• Positive charged surface: 278.765
• Negative charged surface: 58.6755
• Volume: 152.75
• Hydrophobic surface: 259.094
• Hydrophilic surface: 78.347

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