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MMsINC code: MMs02549123

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)Cc1nc2c(n1CC(C(O)=O)C)cccc2

InChI:

InChI=1/C20H22N2O4/c1-13(20(23)24)12-22-16-7-5-4-6-15(16)21-19(22)11-14-8-9-17(25-2)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3855 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.51363	SlogP: 3.63137	Reactive groups: 0

Topological Properties
Globularity: 0.17703	Sterimol/B1: 2.19549	Sterimol/B2: 4.24544	Sterimol/B3: 6.06225
Sterimol/B4: 8.06999	Sterimol/L: 14.0557

Surface and Volume Properties
Accessible surface: 619.712	Positive charged surface: 420.569	Negative charged surface: 199.143	Volume: 341.875
Hydrophobic surface: 475.573	Hydrophilic surface: 144.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02549124
OAKWOOD-ZINC04243840