NCID-ZINC05395510

MMsINC code: MMs02458768

• Type: Neutral
• Formula: C₂₆H₂₅N₃O₅
• SMILES: OC(=O)C(NC(=O)c1ccccc1)CC(NC(=O)c1ccccc1)CNC(=O)c1ccccc1
• InChI: InChI=1/C26H25N3O5/c30-23(18-10-4-1-5-11-18)27-17-21(28-24(31)19-12-6-2-7-13-19)16-22(26(33)34)29-25(32)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=126.523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.502 g/mol
• logS: -5.60956
• SlogP: 2.4883
• Reactive groups: 0

Topological Properties

• Globularity: 0.142436
• Sterimol/B1: 3.01925
• Sterimol/B2: 4.44492
• Sterimol/B3: 6.35616
• Sterimol/B4: 9.15524
• Sterimol/L: 17.1809

Surface and Volume Properties

• Accessible surface: 693.8
• Positive charged surface: 383.659
• Negative charged surface: 310.141
• Volume: 430.75
• Hydrophobic surface: 526.882
• Hydrophilic surface: 166.918

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1