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MMsINC code: MMs01926298

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O1C=C(C(=O)c2c1c(CN1CCN(CC1)C)c(O)cc2)c1cc2OCCOc2cc1

InChI:

InChI=1/C23H24N2O5/c1-24-6-8-25(9-7-24)13-17-19(26)4-3-16-22(27)18(14-30-23(16)17)15-2-5-20-21(12-15)29-11-10-28-20/h2-5,12,14,26H,6-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.527 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -4.06511	SlogP: 2.7934	Reactive groups: 1

Topological Properties
Globularity: 0.0488639	Sterimol/B1: 2.14547	Sterimol/B2: 2.37994	Sterimol/B3: 4.53609
Sterimol/B4: 10.0004	Sterimol/L: 17.6672

Surface and Volume Properties
Accessible surface: 667.875	Positive charged surface: 502.452	Negative charged surface: 165.423	Volume: 381.75
Hydrophobic surface: 567.522	Hydrophilic surface: 100.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs01926299
IBS-ZINC05163678