MMsINC Database Search


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

MMsINC code: MMs01953217

Type: Neutral
Formula: C₂₂H₂₆ClNO₂

SMILES:

Clc1ccccc1C(=O)N(C(C)c1ccccc1)C1CC(OCC1)(C)C

InChI:

InChI=1/C22H26ClNO2/c1-16(17-9-5-4-6-10-17)24(18-13-14-26-22(2,3)15-18)21(25)19-11-7-8-12-20(19)23/h4-12,16,18H,13-15H2,1-3H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.289 kcal/mol

Physical Properties
Molecular Weight: 371.908 g/mol	logS: -5.60386	SlogP: 5.5965	Reactive groups: 0

Topological Properties
Globularity: 0.366655	Sterimol/B1: 2.09899	Sterimol/B2: 4.7933	Sterimol/B3: 5.90967
Sterimol/B4: 7.02072	Sterimol/L: 14.1224

Surface and Volume Properties
Accessible surface: 565.598	Positive charged surface: 320.794	Negative charged surface: 244.805	Volume: 361.875
Hydrophobic surface: 484.852	Hydrophilic surface: 80.746

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.