MMsINC Database Search


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

MMsINC code: MMs00775607

Type: Neutral
Formula: C₂₂H₂₉ClN₂O₃

SMILES:

Clc1ccccc1CNCc1cc(OCC)c(OCC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C22H29ClN2O3/c1-5-27-20-12-16(13-24-14-17-8-6-7-9-18(17)23)10-11-19(20)28-15-21(26)25-22(2,3)4/h6-12,24H,5,13-15H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1147 kcal/mol

Physical Properties
Molecular Weight: 404.938 g/mol	logS: -5.20974	SlogP: 4.8548	Reactive groups: 0

Topological Properties
Globularity: 0.0669819	Sterimol/B1: 2.3071	Sterimol/B2: 3.78749	Sterimol/B3: 4.94219
Sterimol/B4: 10.1824	Sterimol/L: 19.8651

Surface and Volume Properties
Accessible surface: 745.482	Positive charged surface: 479.951	Negative charged surface: 265.532	Volume: 403
Hydrophobic surface: 602.66	Hydrophilic surface: 142.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00775608
CHEMBRIDGE-ZINC04670827