BACHEM-ZINC02560915

MMsINC code: MMs00484021

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₄
• SMILES: OC(=O)CCCC(=O)NC(Cc1ccccc1)C(=O)Nc1cc2c(cc1)cccc2
• InChI: InChI=1/C24H24N2O4/c27-22(11-6-12-23(28)29)26-21(15-17-7-2-1-3-8-17)24(30)25-20-14-13-18-9-4-5-10-19(18)16-20/h1-5,7-10,13-14,16,21H,6,11-12,15H2,(H,25,30)(H,26,27)(H,28,29)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=98.0334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.466 g/mol
• logS: -5.42824
• SlogP: 3.76067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507462
• Sterimol/B1: 2.85976
• Sterimol/B2: 2.96287
• Sterimol/B3: 4.47377
• Sterimol/B4: 8.24525
• Sterimol/L: 20.5839

Surface and Volume Properties

• Accessible surface: 695.618
• Positive charged surface: 414.503
• Negative charged surface: 270.817
• Volume: 390.375
• Hydrophobic surface: 533.681
• Hydrophilic surface: 161.937

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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