NCID-ZINC05924867

MMsINC code: MMs02511950

• Type: Neutral
• Formula: C₂₄H₂₄N₈O₆
• SMILES: O1C(Cn2nnc(c2)CN2C=CC(=NC2=O)NC(=O)c2ccccc2)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C24H24N8O6/c1-14-10-32(24(37)27-21(14)34)20-9-17(33)18(38-20)13-31-12-16(28-29-31)11-30-8-7-19(26-23(30)36)25-22(35)15-5-3-2-4-6-15/h2-8,10,12,17-18,20,33H,9,11,13H2,1H3,(H,27,34,37)(H,25,26,35,36)/t17-,18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=68.4156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.506 g/mol
• logS: -3.23308
• SlogP: 1.0202
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368467
• Sterimol/B1: 2.41604
• Sterimol/B2: 2.57019
• Sterimol/B3: 5.62103
• Sterimol/B4: 9.05513
• Sterimol/L: 23.5877

Surface and Volume Properties

• Accessible surface: 801.126
• Positive charged surface: 477.627
• Negative charged surface: 323.499
• Volume: 451.25
• Hydrophobic surface: 492.881
• Hydrophilic surface: 308.245

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0