NCID-ZINC04804677

MMsINC code: MMs02408800

• Type: Neutral
• Formula: C₂₇H₂₈N₈O₄
• SMILES: O=C(NCC(=O)NCCCCCNC(=O)CNC(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
• InChI: InChI=1/C27H28N8O4/c36-24(16-32-26(38)22-14-30-18-8-2-4-10-20(18)34-22)28-12-6-1-7-13-29-25(37)17-33-27(39)23-15-31-19-9-3-5-11-21(19)35-23/h2-5,8-11,14-15H,1,6-7,12-13,16-17H2,(H,28,36)(H,29,37)(H,32,38)(H,33,39)

Potential Energy
Epot(MMFF94)=149.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.573 g/mol
• logS: -3.32617
• SlogP: 1.1355
• Reactive groups: 0

Topological Properties

• Globularity: 0.00219022
• Sterimol/B1: 2.37518
• Sterimol/B2: 2.37564
• Sterimol/B3: 3.158
• Sterimol/B4: 7.45334
• Sterimol/L: 31.3072

Surface and Volume Properties

• Accessible surface: 914.724
• Positive charged surface: 614.507
• Negative charged surface: 300.217
• Volume: 493.625
• Hydrophobic surface: 630.981
• Hydrophilic surface: 283.743

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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