MDPI-ZINC03846876

MMsINC code: MMs02180353

• Type: Neutral
• Formula: C₂₆H₂₂N₄O₄
• SMILES: Oc1cc(O)ccc1N=Nc1ccc(cc1)\C=C/c1ccc(N=NC2CCC(=O)CC2=O)cc1
• InChI: InChI=1/C26H22N4O4/c31-21-11-13-23(25(33)15-21)29-27-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)28-30-24-14-12-22(32)16-26(24)34/h1-11,13,15,24,31,33H,12,14,16H2/b2-1-,29-27+,30-28+/t24-/m1/s1

Potential Energy
Epot(MMFF94)=139.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.486 g/mol
• logS: -6.27405
• SlogP: 6.458
• Reactive groups: 0

Topological Properties

• Globularity: 0.0899157
• Sterimol/B1: 2.34953
• Sterimol/B2: 3.95517
• Sterimol/B3: 5.4998
• Sterimol/B4: 10.7725
• Sterimol/L: 16.9846

Surface and Volume Properties

• Accessible surface: 763.622
• Positive charged surface: 444.176
• Negative charged surface: 319.445
• Volume: 424.375
• Hydrophobic surface: 585.336
• Hydrophilic surface: 178.286

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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