MMsINC Database Search


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MMsINC code: MMs00407044

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1C(O)C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O4/c1-13(22)19-20-17-5-3-4-6-18(17)21(19)11-14(23)12-25-16-9-7-15(24-2)8-10-16/h3-10,13-14,22-23H,11-12H2,1-2H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5338 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.3212	SlogP: 2.9	Reactive groups: 0

Topological Properties
Globularity: 0.0652117	Sterimol/B1: 2.43498	Sterimol/B2: 2.53411	Sterimol/B3: 5.33418
Sterimol/B4: 9.21315	Sterimol/L: 18.4869

Surface and Volume Properties
Accessible surface: 621.268	Positive charged surface: 402.614	Negative charged surface: 218.654	Volume: 332.625
Hydrophobic surface: 490.556	Hydrophilic surface: 130.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.