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MMsINC code: MMs00819129

Type: Ionized
Formula: C₂₂H₂₃ClN₃O₂+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)c1ccc(NC(=O)c2occc2)cc1

InChI:

InChI=1/C22H22ClN3O2/c23-20-5-2-1-4-17(20)16-25-11-13-26(14-12-25)19-9-7-18(8-10-19)24-22(27)21-6-3-15-28-21/h1-10,15H,11-14,16H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.871 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -5.55838	SlogP: 3.3568	Reactive groups: 0

Topological Properties
Globularity: 0.0330055	Sterimol/B1: 2.75391	Sterimol/B2: 3.15974	Sterimol/B3: 5.11122
Sterimol/B4: 6.01571	Sterimol/L: 21.7663

Surface and Volume Properties
Accessible surface: 676.044	Positive charged surface: 392.016	Negative charged surface: 284.029	Volume: 382
Hydrophobic surface: 601.945	Hydrophilic surface: 74.099

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:

MMs00819128
CHEMBRIDGE-ZINC04983128