ALFAAESAR-ZINC02003925

MMsINC code: MMs00022315

• Type: Neutral
• Formula: C₈H₁₉N
• SMILES: NCCCCCC(C)C
• InChI: InChI=1/C8H19N/c1-8(2)6-4-3-5-7-9/h8H,3-7,9H2,1-2H3

Potential Energy
Epot(MMFF94)=2.51998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.247 g/mol
• logS: -2.38698
• SlogP: 2.1615
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582816
• Sterimol/B1: 2.46144
• Sterimol/B2: 2.87746
• Sterimol/B3: 2.92132
• Sterimol/B4: 4.33133
• Sterimol/L: 13.2071

Surface and Volume Properties

• Accessible surface: 375.882
• Positive charged surface: 309.981
• Negative charged surface: 65.9009
• Volume: 166
• Hydrophobic surface: 268.899
• Hydrophilic surface: 106.983

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