MMsINC Database Search


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

MMsINC code: MMs01665662

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc(cc1)C(=O)NCCc1ncccc1

InChI:

InChI=1/C19H15F3N2O2/c20-19(21,22)14-5-3-4-13(12-14)16-7-8-17(26-16)18(25)24-11-9-15-6-1-2-10-23-15/h1-8,10,12H,9,11H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1569 kcal/mol

Physical Properties
Molecular Weight: 360.335 g/mol	logS: -5.45846	SlogP: 4.64437	Reactive groups: 0

Topological Properties
Globularity: 0.0189184	Sterimol/B1: 2.23655	Sterimol/B2: 3.88494	Sterimol/B3: 4.0786
Sterimol/B4: 7.10876	Sterimol/L: 18.999

Surface and Volume Properties
Accessible surface: 621.42	Positive charged surface: 319.225	Negative charged surface: 302.196	Volume: 318.625
Hydrophobic surface: 456.533	Hydrophilic surface: 164.887

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.