BACHEM-ZINC02566267

MMsINC code: MMs00484294

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₄
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(=O)N
• InChI: InChI=1/C20H23N3O4/c1-13(24)22-18(12-14-5-3-2-4-6-14)20(27)23-17(19(21)26)11-15-7-9-16(25)10-8-15/h2-10,17-18,25H,11-12H2,1H3,(H2,21,26)(H,22,24)(H,23,27)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=103.551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.421 g/mol
• logS: -3.51839
• SlogP: 0.65214
• Reactive groups: 0

Topological Properties

• Globularity: 0.215227
• Sterimol/B1: 2.2588
• Sterimol/B2: 4.37385
• Sterimol/B3: 7.134
• Sterimol/B4: 7.47523
• Sterimol/L: 15.0494

Surface and Volume Properties

• Accessible surface: 637.068
• Positive charged surface: 382.327
• Negative charged surface: 254.741
• Volume: 353.625
• Hydrophobic surface: 439.327
• Hydrophilic surface: 197.741

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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