NCID-ZINC05410054

MMsINC code: MMs02459846

• Type: Neutral
• Formula: C₃₃H₄₃N₅O₄
• SMILES: O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C(N(C)C)CC(C)C)C1C(C)C)Cc1c3c([nH]c1)cccc3)cc2
• InChI: InChI=1/C33H43N5O4/c1-20(2)17-28(38(5)6)32(40)37-29-30(21(3)4)42-24-13-11-22(12-14-24)15-16-34-31(39)27(36-33(29)41)18-23-19-35-26-10-8-7-9-25(23)26/h7-16,19-21,27-30,35H,17-18H2,1-6H3,(H,34,39)(H,36,41)(H,37,40)/b16-15-/t27-,28-,29-,30-/m0/s1

Potential Energy
Epot(MMFF94)=241.024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.738 g/mol
• logS: -6.65527
• SlogP: 3.86037
• Reactive groups: 0

Topological Properties

• Globularity: 0.290605
• Sterimol/B1: 2.88849
• Sterimol/B2: 4.09057
• Sterimol/B3: 6.89406
• Sterimol/B4: 11.0228
• Sterimol/L: 15.7842

Surface and Volume Properties

• Accessible surface: 844.245
• Positive charged surface: 563.681
• Negative charged surface: 276.628
• Volume: 565.625
• Hydrophobic surface: 689.326
• Hydrophilic surface: 154.919

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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