NCID-ZINC04353404

MMsINC code: MMs02383777

• Type: Neutral
• Formula: C₂₄H₂₆N₈O₉
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C24H26N8O9/c25-24-31-19-18(22(39)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(37)29-14(5-7-16(33)34)21(38)30-15(23(40)41)6-8-17(35)36/h1-4,10,14-15,26H,5-9H2,(H,29,37)(H,30,38)(H,33,34)(H,35,36)(H,40,41)(H3,25,27,31,32,39)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=95.6166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.519 g/mol
• logS: -2.27744
• SlogP: -0.5579
• Reactive groups: 0

Topological Properties

• Globularity: 0.0400829
• Sterimol/B1: 2.25967
• Sterimol/B2: 6.13791
• Sterimol/B3: 6.97364
• Sterimol/B4: 7.38226
• Sterimol/L: 26.1623

Surface and Volume Properties

• Accessible surface: 885.063
• Positive charged surface: 549.857
• Negative charged surface: 335.207
• Volume: 482.75
• Hydrophobic surface: 306.324
• Hydrophilic surface: 578.739

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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