NCID-ZINC05440439

MMsINC code: MMs02463277

• Type: Neutral
• Formula: C₃₄H₃₄N₄O₄
• SMILES: O1C=2C(=Nc3c1c(ccc3C(=O)NC(Cc1ccccc1)C)C)C(C(=O)NC(Cc1ccccc1)C)=C(N)C(=O)C=2C
• InChI: InChI=1/C34H34N4O4/c1-19-15-16-25(33(40)36-20(2)17-23-11-7-5-8-12-23)28-31(19)42-32-22(4)30(39)27(35)26(29(32)38-28)34(41)37-21(3)18-24-13-9-6-10-14-24/h5-16,20-21H,17-18,35H2,1-4H3,(H,36,40)(H,37,41)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=158.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.67 g/mol
• logS: -8.49311
• SlogP: 4.63776
• Reactive groups: 1

Topological Properties

• Globularity: 0.111106
• Sterimol/B1: 2.06742
• Sterimol/B2: 5.27826
• Sterimol/B3: 5.41714
• Sterimol/B4: 11.585
• Sterimol/L: 18.1515

Surface and Volume Properties

• Accessible surface: 853.328
• Positive charged surface: 536.052
• Negative charged surface: 317.276
• Volume: 550.75
• Hydrophobic surface: 714.268
• Hydrophilic surface: 139.06

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0