NCID-ZINC05410050

MMsINC code: MMs02459844

• 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)=224.144 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: 0.292302
• Sterimol/B1: 2.25282
• Sterimol/B2: 3.08266
• Sterimol/B3: 8.42721
• Sterimol/B4: 11.0124
• Sterimol/L: 17.0302

Surface and Volume Properties

• Accessible surface: 786.996
• Positive charged surface: 528.897
• Negative charged surface: 254.556
• Volume: 566.875
• Hydrophobic surface: 646.607
• Hydrophilic surface: 140.389

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