MMsINC Database Search


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MMsINC code: MMs02713466

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16N2O2/c1-13(22)20-15-8-5-9-16(12-15)21-19(23)18-11-4-7-14-6-2-3-10-17(14)18/h2-12H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.727 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.4422	SlogP: 4.0505	Reactive groups: 0

Topological Properties
Globularity: 0.0289645	Sterimol/B1: 2.50431	Sterimol/B2: 3.49866	Sterimol/B3: 3.86507
Sterimol/B4: 6.91017	Sterimol/L: 17.0763

Surface and Volume Properties
Accessible surface: 547.628	Positive charged surface: 302.7	Negative charged surface: 234.85	Volume: 296.375
Hydrophobic surface: 469.853	Hydrophilic surface: 77.775

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