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MMsINC code: MMs00257186

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C20H22Cl2N2O3/c21-15-3-8-19(18(22)14-15)27-11-1-2-20(25)23-16-4-6-17(7-5-16)24-9-12-26-13-10-24/h3-8,14H,1-2,9-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.008 kcal/mol

Physical Properties
Molecular Weight: 409.313 g/mol	logS: -5.20285	SlogP: 4.6277	Reactive groups: 0

Topological Properties
Globularity: 0.0167025	Sterimol/B1: 2.90252	Sterimol/B2: 3.78012	Sterimol/B3: 4.5829
Sterimol/B4: 4.78335	Sterimol/L: 23.2932

Surface and Volume Properties
Accessible surface: 697.425	Positive charged surface: 417.824	Negative charged surface: 279.601	Volume: 370.125
Hydrophobic surface: 626.116	Hydrophilic surface: 71.309

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.