PUBCHEM-ZINC04450528

MMsINC code: MMs03121399

• Type: Neutral
• Formula: C₂₁H₁₉N₃O₄
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)Nc1ccc(cc1)C(=O)Nc1ncccc1
• InChI: InChI=1/C21H19N3O4/c25-19(24-16-3-1-2-10-22-16)12-6-8-15(9-7-12)23-20(26)17-13-4-5-14(11-13)18(17)21(27)28/h1-10,13-14,17-18H,11H2,(H,23,26)(H,27,28)(H,22,24,25)/t13-,14+,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=99.5435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.4 g/mol
• logS: -2.95056
• SlogP: 2.7953
• Reactive groups: 0

Topological Properties

• Globularity: 0.0280061
• Sterimol/B1: 3.44116
• Sterimol/B2: 3.63814
• Sterimol/B3: 3.98959
• Sterimol/B4: 5.02804
• Sterimol/L: 20.4361

Surface and Volume Properties

• Accessible surface: 625.585
• Positive charged surface: 393.349
• Negative charged surface: 232.236
• Volume: 346.625
• Hydrophobic surface: 436.656
• Hydrophilic surface: 188.929

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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