NCID-ZINC05767863

MMsINC code: MMs02497369

• Type: Neutral
• Formula: C₃₄H₄₄N₆O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C)C(CC)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C34H44N6O5/c1-5-20(4)30(33(43)39-29(34(44)45)16-22-18-37-27-13-9-7-11-24(22)27)40-32(42)28(14-19(2)3)38-31(41)25(35)15-21-17-36-26-12-8-6-10-23(21)26/h6-13,17-20,25,28-30,36-37H,5,14-16,35H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t20-,25-,28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=162.878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.763 g/mol
• logS: -6.83938
• SlogP: 3.39284
• Reactive groups: 0

Topological Properties

• Globularity: 0.143786
• Sterimol/B1: 2.09532
• Sterimol/B2: 7.48631
• Sterimol/B3: 7.51006
• Sterimol/B4: 7.87226
• Sterimol/L: 20.6139

Surface and Volume Properties

• Accessible surface: 939.545
• Positive charged surface: 593.208
• Negative charged surface: 340.095
• Volume: 604
• Hydrophobic surface: 605.404
• Hydrophilic surface: 334.141

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0