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MMsINC code: MMs01125840

Type: Neutral
Formula: C₂₃H₂₆ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(C(=O)N2CCCC2)c(N2CCCCC2)cc1

InChI:

InChI=1/C23H26ClN3O2/c24-18-8-6-7-17(15-18)22(28)25-19-9-10-21(26-11-2-1-3-12-26)20(16-19)23(29)27-13-4-5-14-27/h6-10,15-16H,1-5,11-14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.874 kcal/mol

Physical Properties
Molecular Weight: 411.933 g/mol	logS: -5.36324	SlogP: 4.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0532744	Sterimol/B1: 3.1558	Sterimol/B2: 3.40659	Sterimol/B3: 4.01546
Sterimol/B4: 8.89542	Sterimol/L: 18.0514

Surface and Volume Properties
Accessible surface: 687.259	Positive charged surface: 441.97	Negative charged surface: 245.289	Volume: 394.5
Hydrophobic surface: 621.479	Hydrophilic surface: 65.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.