BACHEM-ZINC02561191

MMsINC code: MMs00484261

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C20H23N3O4/c1-14(18(21)24)22-19(25)17(12-15-8-4-2-5-9-15)23-20(26)27-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H2,21,24)(H,22,25)(H,23,26)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=71.4003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.421 g/mol
• logS: -4.21554
• SlogP: 1.78047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0550874
• Sterimol/B1: 2.38563
• Sterimol/B2: 2.94869
• Sterimol/B3: 4.46576
• Sterimol/B4: 8.73218
• Sterimol/L: 18.5674

Surface and Volume Properties

• Accessible surface: 645.875
• Positive charged surface: 391.057
• Negative charged surface: 254.818
• Volume: 355.625
• Hydrophobic surface: 452.03
• Hydrophilic surface: 193.845

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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