IBS-ZINC03985266

MMsINC code: MMs01873519

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1N(C(Cc2ccccc2)C(=O)NC(C(C)C)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C22H23N3O5/c1-13(2)18(21(28)29)24-19(26)17(12-14-8-4-3-5-9-14)25-20(27)15-10-6-7-11-16(15)23-22(25)30/h3-11,13,17-18H,12H2,1-2H3,(H,23,30)(H,24,26)(H,28,29)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=75.7712 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: 0.116472
• Sterimol/B1: 2.50275
• Sterimol/B2: 5.26546
• Sterimol/B3: 5.68481
• Sterimol/B4: 6.18168
• Sterimol/L: 15.6161

Surface and Volume Properties

• Accessible surface: 642.598
• Positive charged surface: 373.562
• Negative charged surface: 269.036
• Volume: 377.75
• Hydrophobic surface: 436.671
• Hydrophilic surface: 205.927

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