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MMsINC code: MMs00172191

Type: Neutral
Formula: C₂₁H₂₃Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C21H23Cl2N3O3/c1-2-21(28)26-11-9-25(10-12-26)17-6-4-16(5-7-17)24-20(27)14-29-19-8-3-15(22)13-18(19)23/h3-8,13H,2,9-12,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.822 kcal/mol

Physical Properties
Molecular Weight: 436.339 g/mol	logS: -5.25223	SlogP: 4.0695	Reactive groups: 0

Topological Properties
Globularity: 0.025941	Sterimol/B1: 2.12399	Sterimol/B2: 4.12407	Sterimol/B3: 4.8445
Sterimol/B4: 5.30064	Sterimol/L: 24.4557

Surface and Volume Properties
Accessible surface: 718.689	Positive charged surface: 413.192	Negative charged surface: 305.498	Volume: 390.75
Hydrophobic surface: 606.481	Hydrophilic surface: 112.208

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.