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MMsINC code: MMs03188841

Type: Ionized
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O=C([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)/p-1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.656 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -4.48301	SlogP: 1.31595	Reactive groups: 0

Topological Properties
Globularity: 0.0315218	Sterimol/B1: 3.36774	Sterimol/B2: 3.64476	Sterimol/B3: 3.64838
Sterimol/B4: 4.63564	Sterimol/L: 20.2629

Surface and Volume Properties
Accessible surface: 605.414	Positive charged surface: 306.028	Negative charged surface: 299.386	Volume: 311.75
Hydrophobic surface: 412.738	Hydrophilic surface: 192.676

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

search links for this molecule:

Parent related molecule:

MMs03188840
PUBCHEM-ZINC05006526