MMsINC Database Search


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MMsINC code: MMs00348689

Type: Tautomer
Formula: C₂₅H₁₈N₂O₄

SMILES:

O=C1c2c(cccc2N\C=C(/C(=O)C)\C(=O)Nc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C25H18N2O4/c1-15(28)20(25(31)27-16-8-3-2-4-9-16)14-26-21-13-7-12-19-22(21)24(30)18-11-6-5-10-17(18)23(19)29/h2-14,26H,1H3,(H,27,31)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.109 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -6.29876	SlogP: 3.9855	Reactive groups: 1

Topological Properties
Globularity: 0.0212662	Sterimol/B1: 2.44946	Sterimol/B2: 2.91883	Sterimol/B3: 3.89992
Sterimol/B4: 9.63361	Sterimol/L: 16.0204

Surface and Volume Properties
Accessible surface: 664.75	Positive charged surface: 349.82	Negative charged surface: 314.931	Volume: 379
Hydrophobic surface: 549.725	Hydrophilic surface: 115.025

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

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:

MMs00348688
ASINEX-ZINC04531778