MMsINC Database Search


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

MMsINC code: MMs02000924

Type: Neutral
Formula: C₂₃H₁₉ClFNO₂

SMILES:

Clc1ccc(cc1)CN1CCc2c(cccc2OCc2ccc(F)cc2)C1=O

InChI:

InChI=1/C23H19ClFNO2/c24-18-8-4-16(5-9-18)14-26-13-12-20-21(23(26)27)2-1-3-22(20)28-15-17-6-10-19(25)11-7-17/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8597 kcal/mol

Physical Properties
Molecular Weight: 395.861 g/mol	logS: -6.22434	SlogP: 5.78937	Reactive groups: 0

Topological Properties
Globularity: 0.069786	Sterimol/B1: 2.47763	Sterimol/B2: 3.96357	Sterimol/B3: 4.45879
Sterimol/B4: 8.24035	Sterimol/L: 18.9274

Surface and Volume Properties
Accessible surface: 652.954	Positive charged surface: 345.668	Negative charged surface: 307.285	Volume: 364.5
Hydrophobic surface: 617.047	Hydrophilic surface: 35.907

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.