MMsINC Database Search


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MMsINC code: MMs01674517

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

o1c2c(cccc2)c(COc2ncnc3c2cccc3)c1C(OCC)=O

InChI:

InChI=1/C20H16N2O4/c1-2-24-20(23)18-15(13-7-4-6-10-17(13)26-18)11-25-19-14-8-3-5-9-16(14)21-12-22-19/h3-10,12H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1002 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -6.57115	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.155887	Sterimol/B1: 2.56118	Sterimol/B2: 4.38737	Sterimol/B3: 5.57875
Sterimol/B4: 11.444	Sterimol/L: 14.7756

Surface and Volume Properties
Accessible surface: 623.311	Positive charged surface: 393.774	Negative charged surface: 218.593	Volume: 326.75
Hydrophobic surface: 484.882	Hydrophilic surface: 138.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.