PUBCHEM-ZINC02000482

MMsINC code: MMs02842790

• Type: Neutral
• Formula: C₉H₂₁N
• SMILES: N(C(CCC)CCC)(C)C
• InChI: InChI=1/C9H21N/c1-5-7-9(8-6-2)10(3)4/h9H,5-8H2,1-4H3

Potential Energy
Epot(MMFF94)=42.6004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.274 g/mol
• logS: -1.57683
• SlogP: 2.5168
• Reactive groups: 0

Topological Properties

• Globularity: 0.16908
• Sterimol/B1: 3.16301
• Sterimol/B2: 3.29279
• Sterimol/B3: 3.59967
• Sterimol/B4: 5.19725
• Sterimol/L: 12.1824

Surface and Volume Properties

• Accessible surface: 382.46
• Positive charged surface: 320.927
• Negative charged surface: 61.5332
• Volume: 181.625
• Hydrophobic surface: 335.229
• Hydrophilic surface: 47.231

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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