AURORAFEINCHEMIE-ZINC06664241

MMsINC code: MMs00477308

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=77.8861 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: 0.194719
• Sterimol/B1: 2.74976
• Sterimol/B2: 3.02584
• Sterimol/B3: 5.46449
• Sterimol/B4: 8.71547
• Sterimol/L: 14.0033

Surface and Volume Properties

• Accessible surface: 604.061
• Positive charged surface: 396.105
• Negative charged surface: 207.956
• Volume: 370.125
• Hydrophobic surface: 447.076
• Hydrophilic surface: 156.985

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