CHEMBRIDGE-ZINC02218383

MMsINC code: MMs00704677

• Type: Neutral
• Formula: C₂₈H₂₂N₄O₆
• SMILES: OC(=O)c1cc(ccc1NC(=O)c1ccccc1N)-c1cc(C(O)=O)c(NC(=O)c2ccccc2N)cc1
• 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)

Potential Energy
Epot(MMFF94)=181.069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.506 g/mol
• logS: -7.1318
• SlogP: 4.419
• Reactive groups: 0

Topological Properties

• Globularity: 0.0199717
• Sterimol/B1: 2.46398
• Sterimol/B2: 3.80292
• Sterimol/B3: 4.99946
• Sterimol/B4: 7.07619
• Sterimol/L: 24.7861

Surface and Volume Properties

• Accessible surface: 774.948
• Positive charged surface: 451.504
• Negative charged surface: 312.636
• Volume: 455.5
• Hydrophobic surface: 463.559
• Hydrophilic surface: 311.389

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• 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