PUBCHEM-ZINC02000480

MMsINC code: MMs02842786

• Type: Neutral
• Formula: C₈H₁₉N
• SMILES: N(C(CCCC)CC)C
• InChI: InChI=1/C8H19N/c1-4-6-7-8(5-2)9-3/h8-9H,4-7H2,1-3H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=13.2423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.247 g/mol
• logS: -1.44588
• SlogP: 2.1746
• Reactive groups: 0

Topological Properties

• Globularity: 0.113369
• Sterimol/B1: 2.49664
• Sterimol/B2: 3.15096
• Sterimol/B3: 3.17754
• Sterimol/B4: 4.47617
• Sterimol/L: 12.1847

Surface and Volume Properties

• Accessible surface: 362.433
• Positive charged surface: 293.482
• Negative charged surface: 68.9511
• Volume: 163.375
• Hydrophobic surface: 298.249
• Hydrophilic surface: 64.184

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