MMsINC Database Search


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MMsINC code: MMs02217335

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=N\c1c2cc(OC)c(OC)cc2ncc1

InChI:

InChI=1/C20H20N2O4/c1-23-17-6-5-13(9-18(17)24-2)12-22-15-7-8-21-16-11-20(26-4)19(25-3)10-14(15)16/h5-12H,1-4H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.446 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.09968	SlogP: 4.0198	Reactive groups: 0

Topological Properties
Globularity: 0.00686924	Sterimol/B1: 2.37814	Sterimol/B2: 2.37889	Sterimol/B3: 2.91786
Sterimol/B4: 9.02702	Sterimol/L: 18.1715

Surface and Volume Properties
Accessible surface: 633.031	Positive charged surface: 499.601	Negative charged surface: 127.172	Volume: 340.75
Hydrophobic surface: 558.783	Hydrophilic surface: 74.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.