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MMsINC code: MMs01725259

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂+

SMILES:

Clc1cc(C(=O)NC2CC[NH+](CC2)Cc2ccccc2)c(OC)cc1N

InChI:

InChI=1/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5599 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -4.23034	SlogP: 2.1745	Reactive groups: 0

Topological Properties
Globularity: 0.0688558	Sterimol/B1: 2.55073	Sterimol/B2: 3.14371	Sterimol/B3: 5.40551
Sterimol/B4: 8.52764	Sterimol/L: 18.5774

Surface and Volume Properties
Accessible surface: 655.958	Positive charged surface: 441.894	Negative charged surface: 214.064	Volume: 362.625
Hydrophobic surface: 540.055	Hydrophilic surface: 115.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01725258
FDA-ZINC00608261