PUBCHEM-ZINC05758127

MMsINC code: MMs03372858

• Type: Neutral
• Formula: C₁₃H₂₉N
• SMILES: NCCCCCCCCCCC(C)C
• InChI: InChI=1/C13H29N/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13H,3-12,14H2,1-2H3

Potential Energy
Epot(MMFF94)=2.44979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.382 g/mol
• logS: -4.96308
• SlogP: 4.112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0243982
• Sterimol/B1: 2.36802
• Sterimol/B2: 2.74559
• Sterimol/B3: 3.20477
• Sterimol/B4: 4.24643
• Sterimol/L: 19.4515

Surface and Volume Properties

• Accessible surface: 527.995
• Positive charged surface: 447.96
• Negative charged surface: 80.0358
• Volume: 251.875
• Hydrophobic surface: 420.162
• Hydrophilic surface: 107.833

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0
• Oprea's lead like rule: 1