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MMsINC code: MMs01940065

Type: Tautomer
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCCO)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c21-11-10-19-12-16-14-8-4-5-9-15(14)17(22)20(18(16)23)13-6-2-1-3-7-13/h1-9,12,19,21H,10-11H2/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.389 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.60515	SlogP: 1.7964	Reactive groups: 0

Topological Properties
Globularity: 0.0678665	Sterimol/B1: 3.34852	Sterimol/B2: 3.58427	Sterimol/B3: 3.76344
Sterimol/B4: 7.43755	Sterimol/L: 15.788

Surface and Volume Properties
Accessible surface: 551.512	Positive charged surface: 327.307	Negative charged surface: 224.204	Volume: 291
Hydrophobic surface: 431.531	Hydrophilic surface: 119.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01940064
IBS-ZINC05341718