MMsINC Database Search


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MMsINC code: MMs01248614

Type: Tautomer
Formula: C₂₅H₂₀N₂O₄

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1C(O)=O

InChI:

InChI=1/C25H20N2O4/c1-15-11-12-22(16(2)13-15)27-23(28)18-8-4-3-7-17(18)20(24(27)29)14-26-21-10-6-5-9-19(21)25(30)31/h3-14,26H,1-2H3,(H,30,31)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.312 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -6.23534	SlogP: 4.64164	Reactive groups: 0

Topological Properties
Globularity: 0.0648996	Sterimol/B1: 3.41706	Sterimol/B2: 4.30123	Sterimol/B3: 5.13956
Sterimol/B4: 8.38668	Sterimol/L: 18.0058

Surface and Volume Properties
Accessible surface: 656.326	Positive charged surface: 355.65	Negative charged surface: 300.677	Volume: 385.5
Hydrophobic surface: 533.176	Hydrophilic surface: 123.15

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01248613
ENAMINE-ZINC02214633