NCID-ZINC01688220

MMsINC code: MMs02320816

• Type: Neutral
• Formula: C₁₀H₁₆N+
• SMILES: [NH3+]CCc1ccc(cc1C)C
• InChI: InChI=1/C10H15N/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,7H,5-6,11H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=30.2142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.245 g/mol
• logS: -2.03472
• SlogP: 1.08781
• Reactive groups: 0

Topological Properties

• Globularity: 0.067654
• Sterimol/B1: 2.5611
• Sterimol/B2: 3.19196
• Sterimol/B3: 3.57446
• Sterimol/B4: 4.9491
• Sterimol/L: 11.9048

Surface and Volume Properties

• Accessible surface: 378.758
• Positive charged surface: 279.176
• Negative charged surface: 99.5823
• Volume: 178
• Hydrophobic surface: 297.813
• Hydrophilic surface: 80.945

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