NCID-ZINC01646637

MMsINC code: MMs02287266

• Type: Neutral
• Formula: C₁₀H₁₆N+
• SMILES: [NH3+]CC(C)(C)c1ccccc1
• InChI: InChI=1/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=42.7355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.245 g/mol
• logS: -1.49042
• SlogP: 1.2061
• Reactive groups: 0

Topological Properties

• Globularity: 0.151082
• Sterimol/B1: 2.39799
• Sterimol/B2: 2.50169
• Sterimol/B3: 4.91986
• Sterimol/B4: 5.08273
• Sterimol/L: 11.1397

Surface and Volume Properties

• Accessible surface: 362.212
• Positive charged surface: 256.859
• Negative charged surface: 105.353
• Volume: 178.875
• Hydrophobic surface: 271.51
• Hydrophilic surface: 90.702

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