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MMsINC code: MMs01561590

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)CN1C(=O)/C(/c2c(cccc2)C1=O)=C\Nc1ccc(O)cc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-12-6-16(7-13-19)15-26-23(28)21-5-3-2-4-20(21)22(24(26)29)14-25-17-8-10-18(27)11-9-17/h2-14,25,27H,15H2,1H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.873 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -5.26402	SlogP: 4.3028	Reactive groups: 0

Topological Properties
Globularity: 0.0723733	Sterimol/B1: 2.15494	Sterimol/B2: 3.64582	Sterimol/B3: 6.44053
Sterimol/B4: 8.4979	Sterimol/L: 18.5473

Surface and Volume Properties
Accessible surface: 654.239	Positive charged surface: 391.96	Negative charged surface: 262.279	Volume: 375.25
Hydrophobic surface: 528.272	Hydrophilic surface: 125.967

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:

MMs01561589
ENAMINE-ZINC04879571