PUBCHEM-ZINC05457380

MMsINC code: MMs03275294

• Type: Ionized
• Formula: C₁₁H₁₈N+
• SMILES: [NH+](CC#CC#CCCCC)(C)C
• InChI: InChI=1/C11H17N/c1-4-5-6-7-8-9-10-11-12(2)3/h4-6,11H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=-1.34763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.272 g/mol
• logS: -3.18699
• SlogP: 0.327916
• Reactive groups: 0

Topological Properties

• Globularity: 0.026591
• Sterimol/B1: 2.51198
• Sterimol/B2: 2.87228
• Sterimol/B3: 3.0243
• Sterimol/B4: 4.81925
• Sterimol/L: 16.1916

Surface and Volume Properties

• Accessible surface: 468.529
• Positive charged surface: 355.69
• Negative charged surface: 62.9904
• Volume: 206.75
• Hydrophobic surface: 352.101
• Hydrophilic surface: 116.428

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