PUBCHEM-ZINC00794591

MMsINC code: MMs02738345

• Type: Neutral
• Formula: C₂₀H₁₉N₃O₄
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)Nc1ncccc1
• InChI: InChI=1/C20H19N3O4/c24-18(23-17-7-3-4-12-21-17)13-8-10-14(11-9-13)22-19(25)15-5-1-2-6-16(15)20(26)27/h1-4,7-12,15-16H,5-6H2,(H,22,25)(H,26,27)(H,21,23,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=77.8226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.389 g/mol
• logS: -2.53738
• SlogP: 2.9394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560885
• Sterimol/B1: 3.48292
• Sterimol/B2: 4.05064
• Sterimol/B3: 5.01253
• Sterimol/B4: 5.0833
• Sterimol/L: 18.5289

Surface and Volume Properties

• Accessible surface: 611.498
• Positive charged surface: 388.133
• Negative charged surface: 223.365
• Volume: 335.875
• Hydrophobic surface: 438.338
• Hydrophilic surface: 173.16

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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