PUBCHEM-ZINC02172650

MMsINC code: MMs02880727

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(OC)=O)C
• InChI: InChI=1/C23H25N3O5/c1-15(22(28)30-2)25-21(27)20(12-17-13-24-19-11-7-6-10-18(17)19)26-23(29)31-14-16-8-4-3-5-9-16/h3-11,13,15,20,24H,12,14H2,1-2H3,(H,25,27)(H,26,29)/t15-,20-/m1/s1

Potential Energy
Epot(MMFF94)=77.3504 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -4.63505
• SlogP: 2.94947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689348
• Sterimol/B1: 2.19536
• Sterimol/B2: 2.59032
• Sterimol/B3: 5.37632
• Sterimol/B4: 10.3481
• Sterimol/L: 20.0103

Surface and Volume Properties

• Accessible surface: 731.468
• Positive charged surface: 469.799
• Negative charged surface: 258.874
• Volume: 400.75
• Hydrophobic surface: 569.633
• Hydrophilic surface: 161.835

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