PUBCHEM-ZINC02038920

MMsINC code: MMs02862512

• Type: Neutral
• Formula: C₉H₂₁N
• SMILES: N(C(CC)(C)C)C(C)(C)C
• InChI: InChI=1/C9H21N/c1-7-9(5,6)10-8(2,3)4/h10H,7H2,1-6H3

Potential Energy
Epot(MMFF94)=124.247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.274 g/mol
• logS: -1.52251
• SlogP: 2.5631
• Reactive groups: 0

Topological Properties

• Globularity: 0.255275
• Sterimol/B1: 3.20142
• Sterimol/B2: 3.40559
• Sterimol/B3: 3.41387
• Sterimol/B4: 3.73824
• Sterimol/L: 10.893

Surface and Volume Properties

• Accessible surface: 347.702
• Positive charged surface: 238.703
• Negative charged surface: 108.999
• Volume: 175
• Hydrophobic surface: 234.188
• Hydrophilic surface: 113.514

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