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MMsINC code: MMs00792680

Type: Neutral
Formula: C₂₂H₂₉ClN₂O₃

SMILES:

Clc1cc(OCc2ccccc2)c(OC)cc1CNCCCN1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.294 kcal/mol

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

Topological Properties
Globularity: 0.0421379	Sterimol/B1: 2.15248	Sterimol/B2: 2.15788	Sterimol/B3: 6.30363
Sterimol/B4: 8.72212	Sterimol/L: 22.7503

Surface and Volume Properties
Accessible surface: 749.686	Positive charged surface: 548.389	Negative charged surface: 201.297	Volume: 397.5
Hydrophobic surface: 698.082	Hydrophilic surface: 51.604

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

MMs00792681
CHEMBRIDGE-ZINC04820455