MMsINC Database Search


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MMsINC code: MMs00808839

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O

SMILES:

FC(F)(F)c1c2nc(cc(N3CCOCC3)c2ccc1)-c1ccccc1

InChI:

InChI=1/C20H17F3N2O/c21-20(22,23)16-8-4-7-15-18(25-9-11-26-12-10-25)13-17(24-19(15)16)14-5-2-1-3-6-14/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.485 kcal/mol

Physical Properties
Molecular Weight: 358.363 g/mol	logS: -5.64404	SlogP: 5.0687	Reactive groups: 0

Topological Properties
Globularity: 0.0795754	Sterimol/B1: 3.08834	Sterimol/B2: 3.55786	Sterimol/B3: 3.59488
Sterimol/B4: 9.57817	Sterimol/L: 13.5925

Surface and Volume Properties
Accessible surface: 567.607	Positive charged surface: 308.36	Negative charged surface: 249.527	Volume: 320.875
Hydrophobic surface: 437.903	Hydrophilic surface: 129.704

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

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Ions/Tautomers related molecules: no related molecules available.