MMsINC Database Search


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MMsINC code: MMs00227921

Type: Tautomer
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1cccc1CN1C(\C(=C(\O)/c2ccc(cc2)C)\C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C22H18N2O4/c1-14-6-8-15(9-7-14)20(25)18-19(16-4-2-10-23-12-16)24(22(27)21(18)26)13-17-5-3-11-28-17/h2-12,19,25H,13H2,1H3/b20-18+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.82 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -4.59785	SlogP: 3.96682	Reactive groups: 1

Topological Properties
Globularity: 0.104068	Sterimol/B1: 3.35981	Sterimol/B2: 4.75155	Sterimol/B3: 4.89392
Sterimol/B4: 5.81304	Sterimol/L: 16.0972

Surface and Volume Properties
Accessible surface: 583.196	Positive charged surface: 336.262	Negative charged surface: 246.934	Volume: 347.625
Hydrophobic surface: 470.688	Hydrophilic surface: 112.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00227918
ASINEX-ZINC01019487