MMsINC Database Search


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MMsINC code: MMs01515990

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(CC)c1ccc(cc1OC)\C=N\NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H22N2O5/c1-5-26-16-8-6-13(10-17(16)24-3)12-20-21-19(22)14-7-9-15(23-2)18(11-14)25-4/h6-12H,5H2,1-4H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.61 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.06688	SlogP: 2.875	Reactive groups: 0

Topological Properties
Globularity: 0.00535224	Sterimol/B1: 2.37588	Sterimol/B2: 2.38333	Sterimol/B3: 3.50932
Sterimol/B4: 7.71716	Sterimol/L: 20.7905

Surface and Volume Properties
Accessible surface: 676.04	Positive charged surface: 506.634	Negative charged surface: 169.406	Volume: 345
Hydrophobic surface: 544.702	Hydrophilic surface: 131.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.