MMsINC Database Search


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MMsINC code: MMs00279163

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(OCCC)cc2)c1C

InChI:

InChI=1/C20H20N2O3/c1-3-13-24-17-11-9-16(10-12-17)21-20(23)18-14(2)25-22-19(18)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3504 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.28915	SlogP: 4.69112	Reactive groups: 0

Topological Properties
Globularity: 0.0570551	Sterimol/B1: 2.51222	Sterimol/B2: 4.66445	Sterimol/B3: 5.3095
Sterimol/B4: 6.91878	Sterimol/L: 16.9922

Surface and Volume Properties
Accessible surface: 618.083	Positive charged surface: 355.899	Negative charged surface: 262.184	Volume: 332.25
Hydrophobic surface: 529.696	Hydrophilic surface: 88.387

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.