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MMsINC code: MMs01884253

Type: Tautomer
Formula: C₂₁H₁₆N₂O₄

SMILES:

o1cccc1CN1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C21H16N2O4/c24-19(14-6-2-1-3-7-14)17-18(15-8-4-10-22-12-15)23(21(26)20(17)25)13-16-9-5-11-27-16/h1-12,18,24H,13H2/b19-17+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.359 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -4.12393	SlogP: 3.6584	Reactive groups: 1

Topological Properties
Globularity: 0.121558	Sterimol/B1: 3.07686	Sterimol/B2: 4.64207	Sterimol/B3: 4.75061
Sterimol/B4: 6.0509	Sterimol/L: 15.1767

Surface and Volume Properties
Accessible surface: 557.322	Positive charged surface: 321.591	Negative charged surface: 235.731	Volume: 330.375
Hydrophobic surface: 452.191	Hydrophilic surface: 105.131

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:

MMs01884250
IBS-ZINC04312246