PUBCHEM-ZINC02000687

MMsINC code: MMs02842972

• Type: Neutral
• Formula: C₈H₁₉N
• SMILES: N(C(CCC(C)C)C)C
• InChI: InChI=1/C8H19N/c1-7(2)5-6-8(3)9-4/h7-9H,5-6H2,1-4H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=8.86824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.247 g/mol
• logS: -1.75933
• SlogP: 2.0305
• Reactive groups: 0

Topological Properties

• Globularity: 0.0956975
• Sterimol/B1: 2.55442
• Sterimol/B2: 2.76928
• Sterimol/B3: 3.3055
• Sterimol/B4: 5.01951
• Sterimol/L: 11.0395

Surface and Volume Properties

• Accessible surface: 367.958
• Positive charged surface: 299.03
• Negative charged surface: 68.9282
• Volume: 166.25
• Hydrophobic surface: 287.85
• Hydrophilic surface: 80.108

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