PUBCHEM-ZINC05924827

MMsINC code: MMs03445813

• Type: Neutral
• Formula: C₈H₁₉N
• SMILES: N(C(CC(CC)C)C)C
• InChI: InChI=1/C8H19N/c1-5-7(2)6-8(3)9-4/h7-9H,5-6H2,1-4H3/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=13.3823 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: 0.19313
• Sterimol/B1: 2.38695
• Sterimol/B2: 2.74218
• Sterimol/B3: 3.62086
• Sterimol/B4: 4.88462
• Sterimol/L: 9.81985

Surface and Volume Properties

• Accessible surface: 357.816
• Positive charged surface: 285.717
• Negative charged surface: 72.0984
• Volume: 166.625
• Hydrophobic surface: 277.554
• Hydrophilic surface: 80.262

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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