PUBCHEM-ZINC05427657

MMsINC code: MMs03267421

• Type: Ionized
• Formula: C₁₂H₂₀N+
• SMILES: [NH+](CCC#CC#CCC)(CC)CC
• InChI: InChI=1/C12H19N/c1-4-7-8-9-10-11-12-13(5-2)6-3/h4-6,11-12H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=13.4951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.299 g/mol
• logS: -2.69289
• SlogP: 0.718016
• Reactive groups: 0

Topological Properties

• Globularity: 0.0380721
• Sterimol/B1: 2.90709
• Sterimol/B2: 3.48027
• Sterimol/B3: 3.84766
• Sterimol/B4: 5.03387
• Sterimol/L: 16.3734

Surface and Volume Properties

• Accessible surface: 487.532
• Positive charged surface: 337.732
• Negative charged surface: 96.4878
• Volume: 226.25
• Hydrophobic surface: 374.925
• Hydrophilic surface: 112.607

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