MMsINC Database Search


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MMsINC code: MMs02989519

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16N2O3/c1-24-18-11-13(9-10-17(18)22)12-20-21-19(23)16-8-4-6-14-5-2-3-7-15(14)16/h2-12,22H,1H3,(H,21,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.153 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.10446	SlogP: 3.3179	Reactive groups: 0

Topological Properties
Globularity: 0.00295565	Sterimol/B1: 2.37432	Sterimol/B2: 2.43752	Sterimol/B3: 3.22163
Sterimol/B4: 6.7848	Sterimol/L: 18.1539

Surface and Volume Properties
Accessible surface: 582.416	Positive charged surface: 357.048	Negative charged surface: 215.104	Volume: 306.875
Hydrophobic surface: 455.513	Hydrophilic surface: 126.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.