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MMsINC code: MMs01932867

Type: Neutral
Formula: C₂₂H₂₁ClN₃O₃+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C22H20ClN3O3/c23-16-5-3-15(4-6-16)18-13-25(22-2-1-9-26(18)22)14-21(27)24-17-7-8-19-20(12-17)29-11-10-28-19/h3-8,12-13H,1-2,9-11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.645 kcal/mol

Physical Properties
Molecular Weight: 410.881 g/mol	logS: -5.34569	SlogP: 3.98487	Reactive groups: 0

Topological Properties
Globularity: 0.0648359	Sterimol/B1: 3.2286	Sterimol/B2: 3.83344	Sterimol/B3: 4.07668
Sterimol/B4: 7.75432	Sterimol/L: 20.465

Surface and Volume Properties
Accessible surface: 678.677	Positive charged surface: 448.509	Negative charged surface: 230.168	Volume: 375.375
Hydrophobic surface: 589.651	Hydrophilic surface: 89.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.