MMsINC Database Search


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

MMsINC code: MMs02111861

Type: Neutral
Formula: C₂₁H₁₄ClF₃N₂O

SMILES:

Clc1ccccc1-c1nc2c(n1OCc1cc(ccc1)C(F)(F)F)cccc2

InChI:

InChI=1/C21H14ClF3N2O/c22-17-9-2-1-8-16(17)20-26-18-10-3-4-11-19(18)27(20)28-13-14-6-5-7-15(12-14)21(23,24)25/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.602 kcal/mol

Physical Properties
Molecular Weight: 402.803 g/mol	logS: -8.07577	SlogP: 6.5822	Reactive groups: 0

Topological Properties
Globularity: 0.020074	Sterimol/B1: 2.45819	Sterimol/B2: 3.17234	Sterimol/B3: 3.37783
Sterimol/B4: 10.424	Sterimol/L: 15.1115

Surface and Volume Properties
Accessible surface: 601.437	Positive charged surface: 236.112	Negative charged surface: 365.326	Volume: 343.25
Hydrophobic surface: 471.535	Hydrophilic surface: 129.902

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.