MMsINC Database Search


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MMsINC code: MMs01688859

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NCC(N1CCOCC1)(C)C

InChI:

InChI=1/C16H21F3N2O2/c1-15(2,21-7-9-23-10-8-21)11-20-14(22)12-3-5-13(6-4-12)16(17,18)19/h3-6H,7-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.577 kcal/mol

Physical Properties
Molecular Weight: 330.35 g/mol	logS: -3.43135	SlogP: 2.8575	Reactive groups: 0

Topological Properties
Globularity: 0.124343	Sterimol/B1: 2.5248	Sterimol/B2: 3.81596	Sterimol/B3: 4.56685
Sterimol/B4: 6.27919	Sterimol/L: 14.6794

Surface and Volume Properties
Accessible surface: 543.597	Positive charged surface: 309.847	Negative charged surface: 233.75	Volume: 295.875
Hydrophobic surface: 360.179	Hydrophilic surface: 183.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01688860
ENAMINE-ZINC06639876