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MMsINC code: MMs01884252

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/h1-12,17-18H,13H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1146 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -4.02227	SlogP: 3.1882	Reactive groups: 0

Topological Properties
Globularity: 0.168927	Sterimol/B1: 3.72024	Sterimol/B2: 4.07615	Sterimol/B3: 4.94616
Sterimol/B4: 5.94161	Sterimol/L: 14.1445

Surface and Volume Properties
Accessible surface: 531.22	Positive charged surface: 306.763	Negative charged surface: 224.457	Volume: 330
Hydrophobic surface: 408.99	Hydrophilic surface: 122.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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