AURORAFEINCHEMIE-ZINC04082824

MMsINC code: MMs00467386

• Type: Neutral
• Formula: C₂₃H₂₂N₄O₄
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)CCC(=O)N
• InChI: InChI=1/C23H22N4O4/c24-17(28)11-10-16-18-19(21(30)27(20(18)29)12-13-6-2-1-3-7-13)23(26-16)14-8-4-5-9-15(14)25-22(23)31/h1-9,16,18-19,26H,10-12H2,(H2,24,28)(H,25,31)/t16-,18+,19-,23-/m0/s1

Potential Energy
Epot(MMFF94)=77.5233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.453 g/mol
• logS: -3.87099
• SlogP: 1.4506
• Reactive groups: 0

Topological Properties

• Globularity: 0.213684
• Sterimol/B1: 2.42383
• Sterimol/B2: 3.63993
• Sterimol/B3: 6.17207
• Sterimol/B4: 8.58393
• Sterimol/L: 15.0545

Surface and Volume Properties

• Accessible surface: 620.732
• Positive charged surface: 394.568
• Negative charged surface: 226.163
• Volume: 380.25
• Hydrophobic surface: 404.75
• Hydrophilic surface: 215.982

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