PUBCHEM-ZINC02000597

MMsINC code: MMs02842893

• Type: Neutral
• Formula: C₉H₂₁N
• SMILES: N(C(CCCC(C)C)C)C
• InChI: InChI=1/C9H21N/c1-8(2)6-5-7-9(3)10-4/h8-10H,5-7H2,1-4H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=10.5601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.274 g/mol
• logS: -2.27455
• SlogP: 2.4206
• Reactive groups: 0

Topological Properties

• Globularity: 0.100895
• Sterimol/B1: 2.18251
• Sterimol/B2: 2.89506
• Sterimol/B3: 4.31057
• Sterimol/B4: 4.5086
• Sterimol/L: 12.1434

Surface and Volume Properties

• Accessible surface: 394.461
• Positive charged surface: 319.805
• Negative charged surface: 74.6562
• Volume: 183.625
• Hydrophobic surface: 316.979
• Hydrophilic surface: 77.482

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