NCID-ZINC01570016

MMsINC code: MMs02230463

• Type: Neutral
• Formula: C₁₀H₁₂N+
• SMILES: [NH+]1(Cc2c(C=C1)cccc2)C
• InChI: InChI=1/C10H11N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-7H,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=31.8883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.213 g/mol
• logS: -1.62691
• SlogP: 0.952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0448585
• Sterimol/B1: 2.57621
• Sterimol/B2: 2.95985
• Sterimol/B3: 3.6311
• Sterimol/B4: 4.66511
• Sterimol/L: 11.086

Surface and Volume Properties

• Accessible surface: 348.297
• Positive charged surface: 256.67
• Negative charged surface: 91.6267
• Volume: 163.625
• Hydrophobic surface: 295.133
• Hydrophilic surface: 53.164

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