MMsINC Database Search


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MMsINC code: MMs00491664

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C19H16N2O3/c1-24-15-9-6-14(7-10-15)19(23)21-20-12-17-16-5-3-2-4-13(16)8-11-18(17)22/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)=121.159 kcal/mol

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

Topological Properties
Globularity: 0.00242672	Sterimol/B1: 2.36811	Sterimol/B2: 2.38198	Sterimol/B3: 3.56808
Sterimol/B4: 6.51678	Sterimol/L: 18.8134

Surface and Volume Properties
Accessible surface: 583.638	Positive charged surface: 350.78	Negative charged surface: 220.63	Volume: 307.75
Hydrophobic surface: 468.379	Hydrophilic surface: 115.259

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.