PUBCHEM-ZINC04928398

MMsINC code: MMs03184844

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(C)c1cc(OC)ccc1NC(=O)CN1C2CC(O)(CC1CC2)c1cccnc1
• InChI: InChI=1/C22H27N3O4/c1-28-18-7-8-19(20(10-18)29-2)24-21(26)14-25-16-5-6-17(25)12-22(27,11-16)15-4-3-9-23-13-15/h3-4,7-10,13,16-17,27H,5-6,11-12,14H2,1-2H3,(H,24,26)/t16-,17+,22+

Potential Energy
Epot(MMFF94)=170.596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -2.9976
• SlogP: 2.8634
• Reactive groups: 0

Topological Properties

• Globularity: 0.0363744
• Sterimol/B1: 2.01936
• Sterimol/B2: 3.40226
• Sterimol/B3: 3.75054
• Sterimol/B4: 8.80715
• Sterimol/L: 18.8281

Surface and Volume Properties

• Accessible surface: 659.357
• Positive charged surface: 510.036
• Negative charged surface: 149.321
• Volume: 378.5
• Hydrophobic surface: 577.945
• Hydrophilic surface: 81.412

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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