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MMsINC code: MMs00784225

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccccc1-c1c/2c(nc(C)c1C(OCC)=O)CC(C\C\2=N\O)(C)C

InChI:

InChI=1/C21H23ClN2O3/c1-5-27-20(25)17-12(2)23-15-10-21(3,4)11-16(24-26)19(15)18(17)13-8-6-7-9-14(13)22/h6-9,26H,5,10-11H2,1-4H3/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.662 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -5.88079	SlogP: 5.03779	Reactive groups: 0

Topological Properties
Globularity: 0.137064	Sterimol/B1: 2.74877	Sterimol/B2: 4.83264	Sterimol/B3: 5.59658
Sterimol/B4: 7.38776	Sterimol/L: 15.3307

Surface and Volume Properties
Accessible surface: 604.439	Positive charged surface: 386.892	Negative charged surface: 217.548	Volume: 362.375
Hydrophobic surface: 471.8	Hydrophilic surface: 132.639

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.