PUBCHEM-ZINC02172648

MMsINC code: MMs02880726

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=77.5665 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: 0.0767521
• Sterimol/B1: 2.26605
• Sterimol/B2: 2.93392
• Sterimol/B3: 5.54531
• Sterimol/B4: 10.052
• Sterimol/L: 19.8684

Surface and Volume Properties

• Accessible surface: 729.581
• Positive charged surface: 465.295
• Negative charged surface: 261.325
• Volume: 403.625
• Hydrophobic surface: 566.304
• Hydrophilic surface: 163.277

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