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MMsINC code: MMs02549121

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5106 kcal/mol

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

Topological Properties
Globularity: 0.148466	Sterimol/B1: 3.5115	Sterimol/B2: 4.77511	Sterimol/B3: 5.17595
Sterimol/B4: 7.41954	Sterimol/L: 14.1839

Surface and Volume Properties
Accessible surface: 607.916	Positive charged surface: 420.786	Negative charged surface: 187.13	Volume: 343
Hydrophobic surface: 469.584	Hydrophilic surface: 138.332

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

MMs02549122
OAKWOOD-ZINC04243839