PUBCHEM-ZINC05820652

MMsINC code: MMs03399622

• Type: Ionized
• Formula: C₁₁H₂₆N+
• SMILES: [NH+](CCCCC)(CCCCC)C
• InChI: InChI=1/C11H25N/c1-4-6-8-10-12(3)11-9-7-5-2/h4-11H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=6.63716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.336 g/mol
• logS: -2.58288
• SlogP: 1.8815
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439398
• Sterimol/B1: 2.56561
• Sterimol/B2: 3.02812
• Sterimol/B3: 3.22359
• Sterimol/B4: 5.04568
• Sterimol/L: 17.0112

Surface and Volume Properties

• Accessible surface: 479.534
• Positive charged surface: 411.969
• Negative charged surface: 67.5652
• Volume: 222.75
• Hydrophobic surface: 399.903
• Hydrophilic surface: 79.631

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