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MMsINC code: MMs01268407

Type: Neutral
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccc(cc1)\C=C(/C(=O)Nc1cc(ccc1C)C)\C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6679 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -5.11189	SlogP: 2.21262	Reactive groups: 0

Topological Properties
Globularity: 0.037976	Sterimol/B1: 2.23341	Sterimol/B2: 3.63295	Sterimol/B3: 3.65672
Sterimol/B4: 7.47884	Sterimol/L: 18.0677

Surface and Volume Properties
Accessible surface: 585.233	Positive charged surface: 297.569	Negative charged surface: 287.664	Volume: 309.5
Hydrophobic surface: 406.749	Hydrophilic surface: 178.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

MMs01268408
ENAMINE-ZINC02639898