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MMsINC code: MMs00180284

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22ClN3O3/c1-24-16(14-5-7-15(21)8-6-14)12-23-20(24)22-11-13-9-17(25-2)19(27-4)18(10-13)26-3/h5-10,12H,11H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.429 kcal/mol

Physical Properties
Molecular Weight: 387.867 g/mol	logS: -5.32982	SlogP: 5.004	Reactive groups: 0

Topological Properties
Globularity: 0.0645439	Sterimol/B1: 2.35812	Sterimol/B2: 5.78284	Sterimol/B3: 5.89103
Sterimol/B4: 6.03924	Sterimol/L: 20.8884

Surface and Volume Properties
Accessible surface: 671.739	Positive charged surface: 489.511	Negative charged surface: 182.228	Volume: 365.375
Hydrophobic surface: 612.22	Hydrophilic surface: 59.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.