MMsINC Database Search


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MMsINC code: MMs03198906

Type: Ionized
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccc(cc1)\C=C(/C(=O)NC(C)c1ccccc1)\C#N

InChI:

InChI=1/C19H16N2O3/c1-13(15-5-3-2-4-6-15)21-18(22)17(12-20)11-14-7-9-16(10-8-14)19(23)24/h2-11,13H,1H3,(H,21,22)(H,23,24)/p-1/b17-11+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1038 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -4.74875	SlogP: 1.92998	Reactive groups: 0

Topological Properties
Globularity: 0.0705984	Sterimol/B1: 2.27084	Sterimol/B2: 3.58352	Sterimol/B3: 4.0494
Sterimol/B4: 6.65975	Sterimol/L: 17.6636

Surface and Volume Properties
Accessible surface: 590.536	Positive charged surface: 295.742	Negative charged surface: 294.793	Volume: 310.25
Hydrophobic surface: 391.41	Hydrophilic surface: 199.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03198905
PUBCHEM-ZINC05093530