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MMsINC code: MMs00334034

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂+

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C20H24ClN3O2/c1-3-26-17-7-4-15(5-8-17)20(25)22-16-6-9-19(18(21)14-16)24-12-10-23(2)11-13-24/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.677 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -4.4165	SlogP: 2.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0236293	Sterimol/B1: 3.35352	Sterimol/B2: 3.5056	Sterimol/B3: 3.71269
Sterimol/B4: 5.34475	Sterimol/L: 22.1756

Surface and Volume Properties
Accessible surface: 664.81	Positive charged surface: 468.188	Negative charged surface: 196.622	Volume: 367.375
Hydrophobic surface: 543.057	Hydrophilic surface: 121.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00334033
ASINEX-ZINC04412847