MMsINC Database Search


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

MMsINC code: MMs02847261

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O

SMILES:

FC(F)(F)C(=O)NCC(C)c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C16H21F3N2O/c1-12(11-20-15(22)16(17,18)19)13-5-7-14(8-6-13)21-9-3-2-4-10-21/h5-8,12H,2-4,9-11H2,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.269 kcal/mol

Physical Properties
Molecular Weight: 314.351 g/mol	logS: -3.5588	SlogP: 3.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0798216	Sterimol/B1: 2.46966	Sterimol/B2: 2.66949	Sterimol/B3: 4.61694
Sterimol/B4: 6.06845	Sterimol/L: 17.2061

Surface and Volume Properties
Accessible surface: 551.906	Positive charged surface: 323.653	Negative charged surface: 228.253	Volume: 288
Hydrophobic surface: 362.619	Hydrophilic surface: 189.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.