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MMsINC code: MMs01797880

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CNCCc1ccccc1

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8808 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -4.61082	SlogP: 5.18767	Reactive groups: 0

Topological Properties
Globularity: 0.0318994	Sterimol/B1: 2.34212	Sterimol/B2: 3.55329	Sterimol/B3: 3.77308
Sterimol/B4: 7.69475	Sterimol/L: 23.6443

Surface and Volume Properties
Accessible surface: 713.077	Positive charged surface: 444.098	Negative charged surface: 268.979	Volume: 374.5
Hydrophobic surface: 652.393	Hydrophilic surface: 60.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01797881
IBS-ZINC02181885