AURORAFEINCHEMIE-ZINC03297347

MMsINC code: MMs00455888

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)Nc1ccc(NC(=O)C)cc1
• InChI: InChI=1/C22H27N3O4/c1-4-15(2)20(25-22(28)29-14-17-8-6-5-7-9-17)21(27)24-19-12-10-18(11-13-19)23-16(3)26/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)/t15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=90.5847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -5.05968
• SlogP: 4.191
• Reactive groups: 0

Topological Properties

• Globularity: 0.0530658
• Sterimol/B1: 2.0882
• Sterimol/B2: 2.55742
• Sterimol/B3: 5.29679
• Sterimol/B4: 9.1655
• Sterimol/L: 21.2151

Surface and Volume Properties

• Accessible surface: 722.172
• Positive charged surface: 447.702
• Negative charged surface: 274.47
• Volume: 391.375
• Hydrophobic surface: 554.235
• Hydrophilic surface: 167.937

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