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MMsINC code: MMs00437819

Type: Neutral
Formula: C₂₂H₂₉ClN₂O₃

SMILES:

Clc1ccccc1COc1c(cccc1OC)CNCCCN1CCOCC1

InChI:

InChI=1/C22H29ClN2O3/c1-26-21-9-4-7-18(16-24-10-5-11-25-12-14-27-15-13-25)22(21)28-17-19-6-2-3-8-20(19)23/h2-4,6-9,24H,5,10-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.108 kcal/mol

Physical Properties
Molecular Weight: 404.938 g/mol	logS: -4.11947	SlogP: 4.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0903608	Sterimol/B1: 2.15666	Sterimol/B2: 4.61347	Sterimol/B3: 6.02894
Sterimol/B4: 9.11136	Sterimol/L: 17.6063

Surface and Volume Properties
Accessible surface: 717.602	Positive charged surface: 513.601	Negative charged surface: 204.001	Volume: 399.125
Hydrophobic surface: 680.067	Hydrophilic surface: 37.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00437820
ASINEX-ZINC05019614