MMsINC Database Search


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MMsINC code: MMs00281032

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-14-7-9-16(10-8-14)18(23)21-17(19(24)20-11-12-22)13-15-5-3-2-4-6-15/h2-10,13,22H,11-12H2,1H3,(H,20,24)(H,21,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.37 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.31423	SlogP: 1.87442	Reactive groups: 0

Topological Properties
Globularity: 0.050132	Sterimol/B1: 3.1497	Sterimol/B2: 3.94399	Sterimol/B3: 4.24862
Sterimol/B4: 6.00739	Sterimol/L: 17.3269

Surface and Volume Properties
Accessible surface: 594.45	Positive charged surface: 379.733	Negative charged surface: 214.717	Volume: 319.625
Hydrophobic surface: 497.531	Hydrophilic surface: 96.919

Pharmacophoric Properties
Hydrogen bond donors: 3	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.