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MMsINC code: MMs00884906

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

o1c2c(cc(OC(=O)C)c3c2cccc3)c(C(=O)NCCN2CCOCC2)c1C

InChI:

InChI=1/C22H24N2O5/c1-14-20(22(26)23-7-8-24-9-11-27-12-10-24)18-13-19(29-15(2)25)16-5-3-4-6-17(16)21(18)28-14/h3-6,13H,7-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.297 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -5.7105	SlogP: 2.88172	Reactive groups: 0

Topological Properties
Globularity: 0.0434403	Sterimol/B1: 2.34587	Sterimol/B2: 3.73429	Sterimol/B3: 3.76299
Sterimol/B4: 11.0287	Sterimol/L: 18.6599

Surface and Volume Properties
Accessible surface: 694.747	Positive charged surface: 459.701	Negative charged surface: 221.455	Volume: 376.5
Hydrophobic surface: 595.022	Hydrophilic surface: 99.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00884907
CHEMDIV-ZINC02700675