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MMsINC code: MMs00876646

Type: Tautomer
Formula: C₂₂H₂₄N₂O₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CC(O)C)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H24N2O4/c1-14(25)13-24-19(15-9-11-17(12-10-15)23(2)3)18(21(27)22(24)28)20(26)16-7-5-4-6-8-16/h4-12,14,19,25,27H,13H2,1-3H3/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.526 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -3.91468	SlogP: 2.8072	Reactive groups: 1

Topological Properties
Globularity: 0.252475	Sterimol/B1: 2.16765	Sterimol/B2: 2.33248	Sterimol/B3: 7.27615
Sterimol/B4: 11.8034	Sterimol/L: 14.0185

Surface and Volume Properties
Accessible surface: 642.081	Positive charged surface: 424.138	Negative charged surface: 217.943	Volume: 372
Hydrophobic surface: 485.395	Hydrophilic surface: 156.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00876645
CHEMDIV-ZINC02459068