AURORAFEINCHEMIE-ZINC02288674

MMsINC code: MMs00452370

• Type: Neutral
• Formula: C₂₄H₁₉N₃O₄
• SMILES: O=C1N(C(Cc2nc[nH]c2)C(O)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
• InChI: InChI=1/C24H19N3O4/c28-22-20-18-13-5-1-2-6-14(13)19(16-8-4-3-7-15(16)18)21(20)23(29)27(22)17(24(30)31)9-12-10-25-11-26-12/h1-8,10-11,17-21H,9H2,(H,25,26)(H,30,31)/t17-,18-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=78.1354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.433 g/mol
• logS: -3.94124
• SlogP: 2.29757
• Reactive groups: 0

Topological Properties

• Globularity: 0.163137
• Sterimol/B1: 2.50657
• Sterimol/B2: 4.15872
• Sterimol/B3: 4.36557
• Sterimol/B4: 9.14447
• Sterimol/L: 14.9845

Surface and Volume Properties

• Accessible surface: 594.979
• Positive charged surface: 394.296
• Negative charged surface: 200.684
• Volume: 369
• Hydrophobic surface: 437.556
• Hydrophilic surface: 157.423

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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