MMsINC Database Search


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

MMsINC code: MMs01480176

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H19F3N2O2/c1-3-12(2)13-4-7-15(8-5-13)22-16(24)11-23-10-14(18(19,20)21)6-9-17(23)25/h4-10,12H,3,11H2,1-2H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5698 kcal/mol

Physical Properties
Molecular Weight: 352.356 g/mol	logS: -5.69294	SlogP: 4.4031	Reactive groups: 0

Topological Properties
Globularity: 0.0734787	Sterimol/B1: 3.56813	Sterimol/B2: 4.18007	Sterimol/B3: 4.45863
Sterimol/B4: 4.85368	Sterimol/L: 18.1651

Surface and Volume Properties
Accessible surface: 596.292	Positive charged surface: 313.912	Negative charged surface: 282.38	Volume: 314.625
Hydrophobic surface: 370.531	Hydrophilic surface: 225.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.