PUBCHEM-ZINC04760515

MMsINC code: MMs03167067

• 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)=104.068 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: 0.172386
• Sterimol/B1: 2.49878
• Sterimol/B2: 2.56584
• Sterimol/B3: 6.13033
• Sterimol/B4: 9.34218
• Sterimol/L: 13.9352

Surface and Volume Properties

• Accessible surface: 624.773
• Positive charged surface: 371.432
• Negative charged surface: 253.341
• Volume: 352
• Hydrophobic surface: 421.094
• Hydrophilic surface: 203.679

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