IBS-ZINC06665128

MMsINC code: MMs01964168

• Type: Neutral
• Formula: C₂₅H₂₀N₂O₄
• SMILES: o1cccc1C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(O)=C1C(=O)c1ccccc1
• InChI: InChI=1/C25H20N2O4/c28-23(16-7-2-1-3-8-16)21-22(20-11-6-14-31-20)27(25(30)24(21)29)13-12-17-15-26-19-10-5-4-9-18(17)19/h1-11,14-15,22,26,29H,12-13H2/t22-/m1/s1

Potential Energy
Epot(MMFF94)=83.4139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.445 g/mol
• logS: -5.73344
• SlogP: 4.67737
• Reactive groups: 1

Topological Properties

• Globularity: 0.156617
• Sterimol/B1: 2.10823
• Sterimol/B2: 2.70345
• Sterimol/B3: 7.32128
• Sterimol/B4: 8.82152
• Sterimol/L: 18.6738

Surface and Volume Properties

• Accessible surface: 680.522
• Positive charged surface: 355.935
• Negative charged surface: 320.118
• Volume: 388.5
• Hydrophobic surface: 523.993
• Hydrophilic surface: 156.529

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 0