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MMsINC code: MMs02623413

Type: Ionized
Formula: C₂₂H₂₉ClN₃O₂+

SMILES:

Clc1cc(NC(=O)c2ccc(OCCC)cc2)ccc1N1CC[NH+](CC1)CC

InChI:

InChI=1/C22H28ClN3O2/c1-3-15-28-19-8-5-17(6-9-19)22(27)24-18-7-10-21(20(23)16-18)26-13-11-25(4-2)12-14-26/h5-10,16H,3-4,11-15H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.162 kcal/mol

Physical Properties
Molecular Weight: 402.946 g/mol	logS: -4.94548	SlogP: 3.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0198318	Sterimol/B1: 2.43744	Sterimol/B2: 3.44099	Sterimol/B3: 3.84815
Sterimol/B4: 6.46405	Sterimol/L: 24.8831

Surface and Volume Properties
Accessible surface: 727.02	Positive charged surface: 502.441	Negative charged surface: 224.58	Volume: 405
Hydrophobic surface: 602.126	Hydrophilic surface: 124.894

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:

MMs02623412
PHARMEK-ZINC01865842