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MMsINC code: MMs01797881

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂+

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C22H23ClN2O2/c1-26-21-13-18(14-24-12-11-17-5-3-2-4-6-17)7-9-20(21)27-16-19-8-10-22(23)25-15-19/h2-10,13,15,24H,11-12,14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1225 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -4.58643	SlogP: 4.16147	Reactive groups: 0

Topological Properties
Globularity: 0.0299431	Sterimol/B1: 2.30071	Sterimol/B2: 2.96771	Sterimol/B3: 4.37375
Sterimol/B4: 7.38363	Sterimol/L: 23.6199

Surface and Volume Properties
Accessible surface: 721.811	Positive charged surface: 459.32	Negative charged surface: 262.492	Volume: 384.125
Hydrophobic surface: 659.911	Hydrophilic surface: 61.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01797880
IBS-ZINC02181885