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ASINEX-ZINC00797951

MMsINC code: MMs00168562

Type: Tautomer
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)ccc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-7-2-6-15(11-16)20(25)18-19(17-8-4-10-29-17)24(22(27)21(18)26)13-14-5-3-9-23-12-14/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)=117.768 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.17431	SlogP: 3.667	Reactive groups: 1

Topological Properties
Globularity: 0.0816564	Sterimol/B1: 3.46597	Sterimol/B2: 3.82642	Sterimol/B3: 3.99969
Sterimol/B4: 6.8474	Sterimol/L: 16.6857

Surface and Volume Properties
Accessible surface: 595.908	Positive charged surface: 385.478	Negative charged surface: 210.43	Volume: 353
Hydrophobic surface: 472.172	Hydrophilic surface: 123.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00168559
ASINEX-ZINC00797951