PUBCHEM-ZINC04529468

MMsINC code: MMs03129074

• Type: Neutral
• Formula: C₈H₁₉N
• SMILES: N(C(CC)C)CCCC
• InChI: InChI=1/C8H19N/c1-4-6-7-9-8(3)5-2/h8-9H,4-7H2,1-3H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=-1.78113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.247 g/mol
• logS: -1.25787
• SlogP: 2.1746
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761685
• Sterimol/B1: 2.61269
• Sterimol/B2: 3.17378
• Sterimol/B3: 3.50026
• Sterimol/B4: 4.40563
• Sterimol/L: 12.1142

Surface and Volume Properties

• Accessible surface: 378.584
• Positive charged surface: 292.702
• Negative charged surface: 85.8826
• Volume: 168.125
• Hydrophobic surface: 303.893
• Hydrophilic surface: 74.691

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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