MMsINC Database Search


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MMsINC code: MMs01607560

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1C(=NC(\C=N\CCc2cc(OC)c(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-24-17-9-8-14(12-18(17)25-2)10-11-21-13-16-20(23)26-19(22-16)15-6-4-3-5-7-15/h3-9,12-13,16H,10-11H2,1-2H3/b21-13+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.915 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.77519	SlogP: 2.68927	Reactive groups: 0

Topological Properties
Globularity: 0.0328202	Sterimol/B1: 2.74582	Sterimol/B2: 3.65425	Sterimol/B3: 5.17131
Sterimol/B4: 6.62835	Sterimol/L: 19.6052

Surface and Volume Properties
Accessible surface: 667.9	Positive charged surface: 458.69	Negative charged surface: 209.21	Volume: 341.375
Hydrophobic surface: 553.291	Hydrophilic surface: 114.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.