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MMsINC code: MMs01052566

Type: Ionized
Formula: C₂₂H₂₇ClN₃O+

SMILES:

Clc1ccccc1NC(=O)N1CCC(CC1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C22H26ClN3O/c23-20-7-3-4-8-21(20)24-22(27)26-13-9-17(10-14-26)15-25-12-11-18-5-1-2-6-19(18)16-25/h1-8,17H,9-16H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9083 kcal/mol

Physical Properties
Molecular Weight: 384.931 g/mol	logS: -4.51047	SlogP: 3.49147	Reactive groups: 0

Topological Properties
Globularity: 0.06978	Sterimol/B1: 3.26415	Sterimol/B2: 3.62743	Sterimol/B3: 5.38193
Sterimol/B4: 6.54024	Sterimol/L: 19.7244

Surface and Volume Properties
Accessible surface: 664.236	Positive charged surface: 427.211	Negative charged surface: 237.025	Volume: 382.375
Hydrophobic surface: 619.058	Hydrophilic surface: 45.178

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

MMs01052565
CHEMDIV-ZINC06877304