PUBCHEM-ZINC05841830

MMsINC code: MMs03411194

• Type: Neutral
• Formula: C₉H₂₁N
• SMILES: N(C(CCC)CC)CCC
• InChI: InChI=1/C9H21N/c1-4-7-9(6-3)10-8-5-2/h9-10H,4-8H2,1-3H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=1.95524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.274 g/mol
• logS: -1.45964
• SlogP: 2.5647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0909061
• Sterimol/B1: 2.47683
• Sterimol/B2: 2.89779
• Sterimol/B3: 3.05028
• Sterimol/B4: 7.5352
• Sterimol/L: 12.0198

Surface and Volume Properties

• Accessible surface: 400.332
• Positive charged surface: 309.546
• Negative charged surface: 90.7859
• Volume: 182.375
• Hydrophobic surface: 323.651
• Hydrophilic surface: 76.681

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