MMsINC Database Search


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

MMsINC code: MMs02106203

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(-n2cccc2)c1C(OCC)=O

InChI:

InChI=1/C22H19ClN2O2/c1-2-27-22(26)21-20(24-13-7-8-14-24)17-10-4-6-12-19(17)25(21)15-16-9-3-5-11-18(16)23/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.606 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -5.09393	SlogP: 5.5768	Reactive groups: 0

Topological Properties
Globularity: 0.208312	Sterimol/B1: 2.47443	Sterimol/B2: 2.52055	Sterimol/B3: 5.93669
Sterimol/B4: 9.37731	Sterimol/L: 12.0978

Surface and Volume Properties
Accessible surface: 600.71	Positive charged surface: 323.724	Negative charged surface: 271.497	Volume: 359
Hydrophobic surface: 523.518	Hydrophilic surface: 77.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.