PUBCHEM-ZINC06908022

MMsINC code: MMs03898207

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1N(C(C(CC)C)C(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1/C22H23N3O5/c1-3-13(2)18(19(26)24-17(21(28)29)14-9-5-4-6-10-14)25-20(27)15-11-7-8-12-16(15)23-22(25)30/h4-13,17-18H,3H2,1-2H3,(H,23,30)(H,24,26)(H,28,29)/t13-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=113.425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -5.01419
• SlogP: 3.1266
• Reactive groups: 0

Topological Properties

• Globularity: 0.113432
• Sterimol/B1: 2.28624
• Sterimol/B2: 3.87371
• Sterimol/B3: 4.77983
• Sterimol/B4: 8.14963
• Sterimol/L: 18.035

Surface and Volume Properties

• Accessible surface: 647.018
• Positive charged surface: 376.046
• Negative charged surface: 270.972
• Volume: 373.375
• Hydrophobic surface: 455.999
• Hydrophilic surface: 191.019

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1