MMsINC Database Search


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

MMsINC code: MMs01115319

Type: Neutral
Formula: C₂₂H₂₂ClNO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(OCCCCCC)=O)-c1ccccc1

InChI:

InChI=1/C22H22ClNO2/c1-2-3-4-8-14-26-22(25)18-15-20(16-10-6-5-7-11-16)24-21-17(18)12-9-13-19(21)23/h5-7,9-13,15H,2-4,8,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9561 kcal/mol

Physical Properties
Molecular Weight: 367.876 g/mol	logS: -7.55926	SlogP: 6.2923	Reactive groups: 0

Topological Properties
Globularity: 0.00943136	Sterimol/B1: 2.42627	Sterimol/B2: 2.6119	Sterimol/B3: 6.15404
Sterimol/B4: 8.00966	Sterimol/L: 19.2967

Surface and Volume Properties
Accessible surface: 675.615	Positive charged surface: 392.944	Negative charged surface: 271.031	Volume: 362.25
Hydrophobic surface: 603.021	Hydrophilic surface: 72.594

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.