MMsINC Database Search


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MMsINC code: MMs01741317

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O1C(=N\C(=C\c2ccc(NC(=O)CC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C19H16N2O3/c1-2-17(22)20-15-10-8-13(9-11-15)12-16-19(23)24-18(21-16)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,20,22)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7018 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.46823	SlogP: 3.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0110344	Sterimol/B1: 2.52324	Sterimol/B2: 2.92965	Sterimol/B3: 3.51971
Sterimol/B4: 4.02925	Sterimol/L: 21.1099

Surface and Volume Properties
Accessible surface: 583.057	Positive charged surface: 347.557	Negative charged surface: 235.501	Volume: 304.75
Hydrophobic surface: 455.983	Hydrophilic surface: 127.074

Pharmacophoric Properties
Hydrogen bond donors: 1	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.