NCID-ZINC01691043

MMsINC code: MMs02323196

• Type: Neutral
• Formula: C₉H₁₂N+
• SMILES: [NH+]1(Cc2c(C1)cccc2)C
• InChI: InChI=1/C9H11N/c1-10-6-8-4-2-3-5-9(8)7-10/h2-5H,6-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=27.3681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.202 g/mol
• logS: -1.35434
• SlogP: 0.7477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617638
• Sterimol/B1: 2.57113
• Sterimol/B2: 2.96072
• Sterimol/B3: 3.98543
• Sterimol/B4: 3.98608
• Sterimol/L: 10.4333

Surface and Volume Properties

• Accessible surface: 340.031
• Positive charged surface: 256.521
• Negative charged surface: 83.5099
• Volume: 151.125
• Hydrophobic surface: 291.888
• Hydrophilic surface: 48.143

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