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MMsINC code: MMs01008515

Type: Neutral
Formula: C₂₂H₂₇Cl₂NO₂

SMILES:

Clc1ccc(cc1)C(O)(C(CN1CCOCC1)c1ccc(Cl)cc1)CCC

InChI:

InChI=1/C22H27Cl2NO2/c1-2-11-22(26,18-5-9-20(24)10-6-18)21(16-25-12-14-27-15-13-25)17-3-7-19(23)8-4-17/h3-10,21,26H,2,11-16H2,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.27 kcal/mol

Physical Properties
Molecular Weight: 408.369 g/mol	logS: -5.56198	SlogP: 5.4086	Reactive groups: 0

Topological Properties
Globularity: 0.206855	Sterimol/B1: 3.06497	Sterimol/B2: 4.81046	Sterimol/B3: 5.86324
Sterimol/B4: 9.40614	Sterimol/L: 13.7723

Surface and Volume Properties
Accessible surface: 647.313	Positive charged surface: 380.832	Negative charged surface: 266.48	Volume: 388.75
Hydrophobic surface: 593.276	Hydrophilic surface: 54.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01008516
CHEMDIV-ZINC06743858