NCID-ZINC05579286

MMsINC code: MMs02477546

• Type: Neutral
• Formula: C₂₁H₂₈N₆O₁₀
• SMILES: O1C(CO)C(N(O)C(=O)NCC2OC(N3C=C(C)C(=O)NC3=O)CC2O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C21H28N6O10/c1-9-6-25(20(33)23-17(9)30)15-3-11(14(8-28)37-15)27(35)19(32)22-5-13-12(29)4-16(36-13)26-7-10(2)18(31)24-21(26)34/h6-7,11-16,28-29,35H,3-5,8H2,1-2H3,(H,22,32)(H,23,30,33)(H,24,31,34)/t11-,12+,13+,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=63.2458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.487 g/mol
• logS: -1.21754
• SlogP: -1.7498
• Reactive groups: 0

Topological Properties

• Globularity: 0.0997242
• Sterimol/B1: 2.46699
• Sterimol/B2: 2.72633
• Sterimol/B3: 5.80587
• Sterimol/B4: 8.54724
• Sterimol/L: 19.0692

Surface and Volume Properties

• Accessible surface: 770.702
• Positive charged surface: 518.914
• Negative charged surface: 251.788
• Volume: 439.625
• Hydrophobic surface: 403.843
• Hydrophilic surface: 366.859

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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