AURORAFEINCHEMIE-ZINC04085131

MMsINC code: MMs00468003

• Type: Neutral
• Formula: C₂₃H₂₂N₄O₄
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCc2ccccc2)C1=O)CC(=O)N
• InChI: InChI=1/C23H22N4O4/c24-17(28)12-16-18-19(23(26-16)14-8-4-5-9-15(14)25-22(23)31)21(30)27(20(18)29)11-10-13-6-2-1-3-7-13/h1-9,16,18-19,26H,10-12H2,(H2,24,28)(H,25,31)/t16-,18-,19+,23-/m1/s1

Potential Energy
Epot(MMFF94)=103.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.453 g/mol
• logS: -3.73069
• SlogP: 0.83657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0536374
• Sterimol/B1: 2.87668
• Sterimol/B2: 3.91679
• Sterimol/B3: 5.06845
• Sterimol/B4: 8.06572
• Sterimol/L: 16.799

Surface and Volume Properties

• Accessible surface: 625.182
• Positive charged surface: 375.199
• Negative charged surface: 249.983
• Volume: 377.5
• Hydrophobic surface: 403.926
• Hydrophilic surface: 221.256

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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