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MMsINC code: MMs00321125

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(NC(=O)CN2CCOCC2)c(OC)cc1

InChI:

InChI=1/C20H22ClN3O4/c1-27-18-7-6-14(22-20(26)15-4-2-3-5-16(15)21)12-17(18)23-19(25)13-24-8-10-28-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.813 kcal/mol

Physical Properties
Molecular Weight: 403.866 g/mol	logS: -4.531	SlogP: 2.8716	Reactive groups: 0

Topological Properties
Globularity: 0.0491672	Sterimol/B1: 2.23832	Sterimol/B2: 3.43365	Sterimol/B3: 3.67125
Sterimol/B4: 11.42	Sterimol/L: 17.3361

Surface and Volume Properties
Accessible surface: 664.398	Positive charged surface: 462.797	Negative charged surface: 201.602	Volume: 366
Hydrophobic surface: 584.82	Hydrophilic surface: 79.578

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00321126
ASINEX-ZINC04240105