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ASINEX-ZINC00797969

MMsINC code: MMs00168605

Type: Tautomer
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(\C(=C(\O)/c2cc(OC)ccc2)\C(=O)C1=O)c1ccncc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-5-2-4-15(12-16)20(25)18-19(14-7-9-23-10-8-14)24(22(27)21(18)26)13-17-6-3-11-29-17/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)=127.308 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: 0.0954951	Sterimol/B1: 3.66205	Sterimol/B2: 3.87617	Sterimol/B3: 3.99794
Sterimol/B4: 6.87875	Sterimol/L: 16.3461

Surface and Volume Properties
Accessible surface: 591.92	Positive charged surface: 374.429	Negative charged surface: 217.49	Volume: 351.875
Hydrophobic surface: 462.983	Hydrophilic surface: 128.937

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:

MMs00168602
ASINEX-ZINC00797969