MMsINC Database Search


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

MMsINC code: MMs01544427

Type: Neutral
Formula: C₁₈H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1CN1C(=O)C2(NC1=O)CCC(CC2)CC

InChI:

InChI=1/C18H21F3N2O2/c1-2-12-7-9-17(10-8-12)15(24)23(16(25)22-17)11-13-5-3-4-6-14(13)18(19,20)21/h3-6,12H,2,7-11H2,1H3,(H,22,25)/t12-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8442 kcal/mol

Physical Properties
Molecular Weight: 354.372 g/mol	logS: -5.36052	SlogP: 4.6741	Reactive groups: 0

Topological Properties
Globularity: 0.156557	Sterimol/B1: 3.16628	Sterimol/B2: 3.55591	Sterimol/B3: 5.27779
Sterimol/B4: 5.41191	Sterimol/L: 15.0862

Surface and Volume Properties
Accessible surface: 547.762	Positive charged surface: 297.986	Negative charged surface: 249.776	Volume: 312.625
Hydrophobic surface: 350.858	Hydrophilic surface: 196.904

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.