CHEMSTAR-ZINC04067004

MMsINC code: MMs01095667

• Type: Neutral
• Formula: C₄₂H₂₇N₇O₄
• SMILES: O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2
• InChI: InChI=1/C42H27N7O4/c50-39(43-28-9-5-7-25(21-28)37-45-33-11-1-2-12-34(33)46-37)24-15-18-30(19-16-24)49-41(52)31-20-17-27(23-32(31)42(49)53)40(51)44-29-10-6-8-26(22-29)38-47-35-13-3-4-14-36(35)48-38/h1-23H,(H,43,50)(H,44,51)(H,45,46)(H,47,48)

Potential Energy
Epot(MMFF94)=197.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 693.723 g/mol
• logS: -13.9093
• SlogP: 8.0784
• Reactive groups: 0

Topological Properties

• Globularity: 0.00809977
• Sterimol/B1: 2.17044
• Sterimol/B2: 4.3341
• Sterimol/B3: 4.60445
• Sterimol/B4: 8.86382
• Sterimol/L: 32.2635

Surface and Volume Properties

• Accessible surface: 1065.96
• Positive charged surface: 567.924
• Negative charged surface: 498.035
• Volume: 632.375
• Hydrophobic surface: 855.076
• Hydrophilic surface: 210.884

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 3
• Oprea's lead like rule: 0