MMsINC Database Search


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MMsINC code: MMs00544343

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H16N2O4/c1-11-17(13-4-2-3-5-14(13)21-11)18(22)19(23)20-9-12-6-7-15-16(8-12)25-10-24-15/h2-8,21H,9-10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5569 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.18865	SlogP: 2.97052	Reactive groups: 0

Topological Properties
Globularity: 0.0281342	Sterimol/B1: 2.23415	Sterimol/B2: 3.43876	Sterimol/B3: 3.56336
Sterimol/B4: 8.30796	Sterimol/L: 18.2695

Surface and Volume Properties
Accessible surface: 592.949	Positive charged surface: 350.293	Negative charged surface: 238.375	Volume: 308.75
Hydrophobic surface: 436.888	Hydrophilic surface: 156.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.