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MMsINC code: MMs01884249

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6355 kcal/mol

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

Topological Properties
Globularity: 0.173712	Sterimol/B1: 3.75209	Sterimol/B2: 3.92667	Sterimol/B3: 4.18641
Sterimol/B4: 8.47661	Sterimol/L: 15.0837

Surface and Volume Properties
Accessible surface: 585.942	Positive charged surface: 319.354	Negative charged surface: 266.589	Volume: 334.125
Hydrophobic surface: 474.891	Hydrophilic surface: 111.051

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:

MMs01884246
IBS-ZINC04312245