MMsINC Database Search


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

MMsINC code: MMs02118599

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O

SMILES:

Clc1ccc(cc1)-c1nc(ncc1)-c1ccc(OCCCF)cc1

InChI:

InChI=1/C19H16ClFN2O/c20-16-6-2-14(3-7-16)18-10-12-22-19(23-18)15-4-8-17(9-5-15)24-13-1-11-21/h2-10,12H,1,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7769 kcal/mol

Physical Properties
Molecular Weight: 342.801 g/mol	logS: -6.67871	SlogP: 5.2024	Reactive groups: 1

Topological Properties
Globularity: 0.00557675	Sterimol/B1: 2.37404	Sterimol/B2: 2.37678	Sterimol/B3: 3.05824
Sterimol/B4: 8.6341	Sterimol/L: 18.7294

Surface and Volume Properties
Accessible surface: 604.455	Positive charged surface: 316.054	Negative charged surface: 277.329	Volume: 318.875
Hydrophobic surface: 535.199	Hydrophilic surface: 69.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.