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MMsINC code: MMs01940064

Type: Neutral
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)=111.301 kcal/mol

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

Topological Properties
Globularity: 0.0716169	Sterimol/B1: 3.03388	Sterimol/B2: 3.34706	Sterimol/B3: 3.37351
Sterimol/B4: 10.0087	Sterimol/L: 13.207

Surface and Volume Properties
Accessible surface: 551.888	Positive charged surface: 334.871	Negative charged surface: 217.017	Volume: 291.75
Hydrophobic surface: 441.907	Hydrophilic surface: 109.981

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

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Ions/Tautomers related molecules

MMs01940065
IBS-ZINC05341718