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MMsINC code: MMs03884041

Type: Neutral
Formula: C₂₂H₂₂Cl₂N₂O₂

SMILES:

Clc1cc(cc(OCC)c1OCc1ccc(Cl)cc1)CNCc1ccncc1

InChI:

InChI=1/C22H22Cl2N2O2/c1-2-27-21-12-18(14-26-13-16-7-9-25-10-8-16)11-20(24)22(21)28-15-17-3-5-19(23)6-4-17/h3-12,26H,2,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2236 kcal/mol

Physical Properties
Molecular Weight: 417.336 g/mol	logS: -5.29959	SlogP: 6.4551	Reactive groups: 0

Topological Properties
Globularity: 0.059912	Sterimol/B1: 2.42864	Sterimol/B2: 3.94279	Sterimol/B3: 4.09297
Sterimol/B4: 9.52652	Sterimol/L: 20.4935

Surface and Volume Properties
Accessible surface: 713.806	Positive charged surface: 423.156	Negative charged surface: 290.651	Volume: 391.25
Hydrophobic surface: 636.163	Hydrophilic surface: 77.643

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

MMs03884042
PUBCHEM-ZINC06870232