CHEMBRIDGE-ZINC02218383

MMsINC code: MMs00704678

• Type: Ionized
• Formula: C₂₈H₂₀N₄O₆-2
• SMILES: O=C(Nc1ccc(cc1C(=O)[O-])-c1cc(C(=O)[O-])c(NC(=O)c2ccccc2N)cc1)c1ccccc1N
• InChI: InChI=1/C28H22N4O6/c29-21-7-3-1-5-17(21)25(33)31-23-11-9-15(13-19(23)27(35)36)16-10-12-24(20(14-16)28(37)38)32-26(34)18-6-2-4-8-22(18)30/h1-14H,29-30H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-2

Potential Energy
Epot(MMFF94)=114.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.49 g/mol
• logS: -7.6527
• SlogP: 1.7496
• Reactive groups: 0

Topological Properties

• Globularity: 0.00944629
• Sterimol/B1: 2.36347
• Sterimol/B2: 3.54895
• Sterimol/B3: 3.63079
• Sterimol/B4: 6.79568
• Sterimol/L: 24.8824

Surface and Volume Properties

• Accessible surface: 784.486
• Positive charged surface: 409.457
• Negative charged surface: 369.179
• Volume: 457.125
• Hydrophobic surface: 484.464
• Hydrophilic surface: 300.022

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0