NCID-ZINC05742732

MMsINC code: MMs02493626

• Type: Neutral
• Formula: C₂₄H₂₈N₆O₈
• SMILES: O1C=2C(=Nc3c1c(ccc3C(=O)NC(C(O)C)C(=O)N)C)C(C(=O)NC(C(O)C)C(=O)N)=C(N)C(=O)C=2C
• InChI: InChI=1/C24H28N6O8/c1-7-5-6-11(23(36)29-14(9(3)31)21(26)34)16-19(7)38-20-8(2)18(33)13(25)12(17(20)28-16)24(37)30-15(10(4)32)22(27)35/h5-6,9-10,14-15,31-32H,25H2,1-4H3,(H2,26,34)(H2,27,35)(H,29,36)(H,30,37)/t9-,10+,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=165.197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.522 g/mol
• logS: -4.98641
• SlogP: -2.15518
• Reactive groups: 1

Topological Properties

• Globularity: 0.113518
• Sterimol/B1: 1.99207
• Sterimol/B2: 4.03552
• Sterimol/B3: 5.4333
• Sterimol/B4: 12.7886
• Sterimol/L: 14.9449

Surface and Volume Properties

• Accessible surface: 762.724
• Positive charged surface: 491.279
• Negative charged surface: 271.445
• Volume: 460.375
• Hydrophobic surface: 356.383
• Hydrophilic surface: 406.341

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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