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MMsINC code: MMs03188840

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

OC(=O)c1ccc(cc1)\C=C(/C(=O)NCCc1ccccc1)\C#N

InChI:

InChI=1/C19H16N2O3/c20-13-17(12-15-6-8-16(9-7-15)19(23)24)18(22)21-11-10-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,22)(H,23,24)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6923 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.22256	SlogP: 2.65065	Reactive groups: 0

Topological Properties
Globularity: 0.0255508	Sterimol/B1: 3.25786	Sterimol/B2: 3.77868	Sterimol/B3: 3.87407
Sterimol/B4: 4.06436	Sterimol/L: 20.378

Surface and Volume Properties
Accessible surface: 599.429	Positive charged surface: 327.561	Negative charged surface: 271.868	Volume: 309.5
Hydrophobic surface: 402.144	Hydrophilic surface: 197.285

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03188841
PUBCHEM-ZINC05006526