PUBCHEM-ZINC02023663

MMsINC code: MMs02857377

• Type: Ionized
• Formula: C₁₀H₂₂N+
• SMILES: [NH+]1(CCCCC1)CCCCC
• InChI: InChI=1/C10H21N/c1-2-3-5-8-11-9-6-4-7-10-11/h2-10H2,1H3/p+1

Potential Energy
Epot(MMFF94)=4.00677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.293 g/mol
• logS: -1.77761
• SlogP: 1.2454
• Reactive groups: 0

Topological Properties

• Globularity: 0.063413
• Sterimol/B1: 3.08527
• Sterimol/B2: 3.09874
• Sterimol/B3: 3.74112
• Sterimol/B4: 3.87277
• Sterimol/L: 13.8527

Surface and Volume Properties

• Accessible surface: 409.991
• Positive charged surface: 353.977
• Negative charged surface: 56.014
• Volume: 196
• Hydrophobic surface: 366.854
• Hydrophilic surface: 43.137

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