MMsINC Database Search


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MMsINC code: MMs01700075

Type: Neutral
Formula: C₂₀H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C20H19F3N2O2/c21-20(22,23)16-3-1-2-15(14-16)4-9-19(26)24-17-5-7-18(8-6-17)25-10-12-27-13-11-25/h1-9,14H,10-13H2,(H,24,26)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.985 kcal/mol

Physical Properties
Molecular Weight: 376.378 g/mol	logS: -5.13613	SlogP: 4.5054	Reactive groups: 0

Topological Properties
Globularity: 0.0184318	Sterimol/B1: 2.47831	Sterimol/B2: 2.64705	Sterimol/B3: 3.97668
Sterimol/B4: 5.95444	Sterimol/L: 20.7025

Surface and Volume Properties
Accessible surface: 626.541	Positive charged surface: 341.621	Negative charged surface: 284.92	Volume: 337.25
Hydrophobic surface: 453.418	Hydrophilic surface: 173.123

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

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Ions/Tautomers related molecules: no related molecules available.