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MMsINC code: MMs00641704

Type: Tautomer
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1C(=NC(/C(=N\Cc2ccc(OC)cc2)/CC)C1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-3-17(21-13-14-9-11-16(24-2)12-10-14)18-20(23)25-19(22-18)15-7-5-4-6-8-15/h4-12,18H,3,13H2,1-2H3/b21-17-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.29 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.17127	SlogP: 3.6848	Reactive groups: 0

Topological Properties
Globularity: 0.0775643	Sterimol/B1: 2.11417	Sterimol/B2: 2.33329	Sterimol/B3: 5.28839
Sterimol/B4: 7.67583	Sterimol/L: 18.9892

Surface and Volume Properties
Accessible surface: 618.034	Positive charged surface: 387.119	Negative charged surface: 230.915	Volume: 329.625
Hydrophobic surface: 511.741	Hydrophilic surface: 106.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00641703
CHEMBRIDGE-ZINC00712291