MMsINC Database Search


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MMsINC code: MMs01985872

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1N(CCCOC(=O)Nc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O4/c21-16-14-9-4-5-10-15(14)17(22)20(16)11-6-12-24-18(23)19-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6418 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.20975	SlogP: 2.9214	Reactive groups: 0

Topological Properties
Globularity: 0.0314329	Sterimol/B1: 3.36107	Sterimol/B2: 3.75848	Sterimol/B3: 3.83401
Sterimol/B4: 4.05789	Sterimol/L: 20.1861

Surface and Volume Properties
Accessible surface: 588.699	Positive charged surface: 347.079	Negative charged surface: 241.62	Volume: 303.25
Hydrophobic surface: 448.986	Hydrophilic surface: 139.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.