PUBCHEM-ZINC02563412

MMsINC code: MMs02901638

• Type: Ionized
• Formula: C₁₀H₁₆N+
• SMILES: [NH2+](Cc1ccccc1C)CC
• InChI: InChI=1/C10H15N/c1-3-11-8-10-7-5-4-6-9(10)2/h4-7,11H,3,8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=18.6776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.245 g/mol
• logS: -1.90212
• SlogP: 1.34472
• Reactive groups: 0

Topological Properties

• Globularity: 0.105747
• Sterimol/B1: 2.20949
• Sterimol/B2: 4.06541
• Sterimol/B3: 4.07564
• Sterimol/B4: 4.61066
• Sterimol/L: 12.3289

Surface and Volume Properties

• Accessible surface: 383.786
• Positive charged surface: 269.83
• Negative charged surface: 113.956
• Volume: 179.75
• Hydrophobic surface: 331.577
• Hydrophilic surface: 52.209

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