NCID-ZINC01730871

MMsINC code: MMs02353738

• Type: Tautomer
• Formula: C₁₆H₃₅N
• SMILES: N(CCC(CCCC)(CCCC)CCC)(C)C
• InChI: InChI=1/C16H35N/c1-6-9-12-16(11-8-3,13-10-7-2)14-15-17(4)5/h6-15H2,1-5H3

Potential Energy
Epot(MMFF94)=52.9209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 241.463 g/mol
• logS: -5.68483
• SlogP: 5.105
• Reactive groups: 0

Topological Properties

• Globularity: 0.146036
• Sterimol/B1: 2.37314
• Sterimol/B2: 3.26344
• Sterimol/B3: 3.42301
• Sterimol/B4: 10.9764
• Sterimol/L: 14.4218

Surface and Volume Properties

• Accessible surface: 550.652
• Positive charged surface: 447.55
• Negative charged surface: 103.102
• Volume: 303
• Hydrophobic surface: 479.925
• Hydrophilic surface: 70.727

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0