IBS-ZINC02130963

MMsINC code: MMs01792885

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1N(C(C(C)C)C(=O)NC(Cc2ccccc2)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C22H23N3O5/c1-13(2)18(25-20(27)15-10-6-7-11-16(15)24-22(25)30)19(26)23-17(21(28)29)12-14-8-4-3-5-9-14/h3-11,13,17-18H,12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=81.8041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -4.56044
• SlogP: 2.51097
• Reactive groups: 0

Topological Properties

• Globularity: 0.183946
• Sterimol/B1: 2.50835
• Sterimol/B2: 2.63911
• Sterimol/B3: 6.076
• Sterimol/B4: 9.15943
• Sterimol/L: 15.0564

Surface and Volume Properties

• Accessible surface: 645.778
• Positive charged surface: 373.179
• Negative charged surface: 272.599
• Volume: 377.125
• Hydrophobic surface: 449.029
• Hydrophilic surface: 196.749

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