NCID-ZINC04366767

MMsINC code: MMs02384293

• Type: Neutral
• Formula: C₄₂H₂₅N₃O₆
• SMILES: O=C1c2c(cccc2Nc2c3c(ccc2)C(=O)c2c(cccc2NC(=O)c2ccccc2)C3=O)C(=O)c2c1cccc2NC(=O)c1ccccc1
• InChI: InChI=1/C42H25N3O6/c46-37-27-17-9-21-31(44-41(50)23-11-3-1-4-12-23)35(27)39(48)25-15-7-19-29(33(25)37)43-30-20-8-16-26-34(30)38(47)28-18-10-22-32(36(28)40(26)49)45-42(51)24-13-5-2-6-14-24/h1-22,43H,(H,44,50)(H,45,51)

Potential Energy
Epot(MMFF94)=232.534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 667.677 g/mol
• logS: -11.9454
• SlogP: 7.4856
• Reactive groups: 0

Topological Properties

• Globularity: 0.0146481
• Sterimol/B1: 2.61847
• Sterimol/B2: 4.54112
• Sterimol/B3: 4.69339
• Sterimol/B4: 6.90923
• Sterimol/L: 29.2129

Surface and Volume Properties

• Accessible surface: 964.123
• Positive charged surface: 513.428
• Negative charged surface: 450.695
• Volume: 601.375
• Hydrophobic surface: 800.462
• Hydrophilic surface: 163.661

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0