PUBCHEM-ZINC06655758

MMsINC code: MMs03835478

• Type: Ionized
• Formula: C₁₄H₃₂N+
• SMILES: [NH+](CCCCCC)(CCCC)CCCC
• InChI: InChI=1/C14H31N/c1-4-7-10-11-14-15(12-8-5-2)13-9-6-3/h4-14H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=5.987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 214.417 g/mol
• logS: -3.62708
• SlogP: 3.0518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0790048
• Sterimol/B1: 2.64575
• Sterimol/B2: 4.16848
• Sterimol/B3: 6.48407
• Sterimol/B4: 6.70047
• Sterimol/L: 14.8297

Surface and Volume Properties

• Accessible surface: 561.779
• Positive charged surface: 467.253
• Negative charged surface: 94.5258
• Volume: 278.375
• Hydrophobic surface: 486.814
• Hydrophilic surface: 74.965

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