NCID-ZINC01697990

MMsINC code: MMs02328393

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C22H31N3O5/c1-13(2)18(25-21(28)30-22(3,4)5)19(26)24-17(20(27)29-6)11-14-12-23-16-10-8-7-9-15(14)16/h7-10,12-13,17-18,23H,11H2,1-6H3,(H,24,26)(H,25,28)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=101.319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.506 g/mol
• logS: -4.25232
• SlogP: 2.91747
• Reactive groups: 0

Topological Properties

• Globularity: 0.150974
• Sterimol/B1: 2.5774
• Sterimol/B2: 2.74202
• Sterimol/B3: 6.36515
• Sterimol/B4: 9.51117
• Sterimol/L: 16.1687

Surface and Volume Properties

• Accessible surface: 659.586
• Positive charged surface: 454.399
• Negative charged surface: 202.396
• Volume: 407.375
• Hydrophobic surface: 468.295
• Hydrophilic surface: 191.291

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