MMsINC Database Search


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MMsINC code: MMs01494812

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C19H18N2O4/c1-11-8-14(12(2)21(11)3)17(22)10-25-19(24)15-9-18(23)20-16-7-5-4-6-13(15)16/h4-9H,10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4429 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.69621	SlogP: 2.76274	Reactive groups: 0

Topological Properties
Globularity: 0.00793824	Sterimol/B1: 2.30436	Sterimol/B2: 2.68044	Sterimol/B3: 2.89299
Sterimol/B4: 7.16041	Sterimol/L: 16.7649

Surface and Volume Properties
Accessible surface: 582.419	Positive charged surface: 350.597	Negative charged surface: 231.822	Volume: 320.25
Hydrophobic surface: 438.367	Hydrophilic surface: 144.052

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.