MMsINC Database Search


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

MMsINC code: MMs01713985

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O

SMILES:

FC(F)(F)CN(Cc1ccccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H21F3N2O/c17-16(18,19)12-21(11-13-7-3-1-4-8-13)15(22)20-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8596 kcal/mol

Physical Properties
Molecular Weight: 314.351 g/mol	logS: -3.82037	SlogP: 4.7795	Reactive groups: 0

Topological Properties
Globularity: 0.109526	Sterimol/B1: 2.92908	Sterimol/B2: 3.08157	Sterimol/B3: 4.26274
Sterimol/B4: 8.00039	Sterimol/L: 14.86

Surface and Volume Properties
Accessible surface: 537.829	Positive charged surface: 320.772	Negative charged surface: 217.057	Volume: 290.25
Hydrophobic surface: 425.38	Hydrophilic surface: 112.449

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.