PUBCHEM-ZINC02043182

MMsINC code: MMs02863931

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₅
• SMILES: o1cccc1C(=O)NC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=83.1032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.458 g/mol
• logS: -5.12968
• SlogP: 2.71747
• Reactive groups: 0

Topological Properties

• Globularity: 0.337999
• Sterimol/B1: 2.36478
• Sterimol/B2: 4.54843
• Sterimol/B3: 7.46422
• Sterimol/B4: 7.92475
• Sterimol/L: 14.8461

Surface and Volume Properties

• Accessible surface: 660.237
• Positive charged surface: 384.949
• Negative charged surface: 272.734
• Volume: 387.875
• Hydrophobic surface: 439.653
• Hydrophilic surface: 220.584

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