MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01115317

Type: Neutral
Formula: C₂₂H₂₁Cl₂NO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(OCCCCCC)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C22H21Cl2NO2/c1-2-3-4-5-13-27-22(26)18-14-20(15-9-11-16(23)12-10-15)25-21-17(18)7-6-8-19(21)24/h6-12,14H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5151 kcal/mol

Physical Properties
Molecular Weight: 402.321 g/mol	logS: -8.29355	SlogP: 6.9457	Reactive groups: 0

Topological Properties
Globularity: 0.00941518	Sterimol/B1: 2.42692	Sterimol/B2: 2.61103	Sterimol/B3: 7.28537
Sterimol/B4: 8.07135	Sterimol/L: 19.2834

Surface and Volume Properties
Accessible surface: 692.004	Positive charged surface: 363.918	Negative charged surface: 317.324	Volume: 375.375
Hydrophobic surface: 621.638	Hydrophilic surface: 70.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.