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MMsINC code: MMs03198907

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

OC(=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)/b17-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6445 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.4883	SlogP: 3.26468	Reactive groups: 0

Topological Properties
Globularity: 0.0463795	Sterimol/B1: 2.09213	Sterimol/B2: 2.7884	Sterimol/B3: 5.17996
Sterimol/B4: 6.11448	Sterimol/L: 18.1536

Surface and Volume Properties
Accessible surface: 580.915	Positive charged surface: 308.472	Negative charged surface: 272.443	Volume: 307.875
Hydrophobic surface: 379.902	Hydrophilic surface: 201.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03198908
PUBCHEM-ZINC05093533