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MMsINC code: MMs03849089

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)=78.8781 kcal/mol

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

Topological Properties
Globularity: 0.0776777	Sterimol/B1: 1.969	Sterimol/B2: 5.07736	Sterimol/B3: 5.40487
Sterimol/B4: 6.40712	Sterimol/L: 16.3255

Surface and Volume Properties
Accessible surface: 579.328	Positive charged surface: 316.023	Negative charged surface: 263.305	Volume: 307
Hydrophobic surface: 381.954	Hydrophilic surface: 197.374

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

MMs03849090
PUBCHEM-ZINC06732313