BACHEM-ZINC01575986

MMsINC code: MMs00482248

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C22H23N3O5/c1-14(24-22(29)30-13-15-7-3-2-4-8-15)20(26)25-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t14-,19-/m0/s1

Potential Energy
Epot(MMFF94)=64.0083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -4.22272
• SlogP: 2.86107
• Reactive groups: 0

Topological Properties

• Globularity: 0.102887
• Sterimol/B1: 2.1745
• Sterimol/B2: 4.95838
• Sterimol/B3: 6.61851
• Sterimol/B4: 7.62083
• Sterimol/L: 17.7188

Surface and Volume Properties

• Accessible surface: 694.427
• Positive charged surface: 409.301
• Negative charged surface: 282.22
• Volume: 386.25
• Hydrophobic surface: 462.234
• Hydrophilic surface: 232.193

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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