MMsINC Database Search


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MMsINC code: MMs01103335

Type: Neutral
Formula: C₂₂H₂₂F₃NO₂

SMILES:

FC(F)(F)C(=O)c1c2c(n(c1)CCOc1cc(ccc1C(C)C)C)cccc2

InChI:

InChI=1/C22H22F3NO2/c1-14(2)16-9-8-15(3)12-20(16)28-11-10-26-13-18(21(27)22(23,24)25)17-6-4-5-7-19(17)26/h4-9,12-14H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3668 kcal/mol

Physical Properties
Molecular Weight: 389.417 g/mol	logS: -6.46624	SlogP: 6.58342	Reactive groups: 0

Topological Properties
Globularity: 0.190839	Sterimol/B1: 2.31278	Sterimol/B2: 2.85642	Sterimol/B3: 7.40606
Sterimol/B4: 8.17253	Sterimol/L: 15.4449

Surface and Volume Properties
Accessible surface: 660.737	Positive charged surface: 344.374	Negative charged surface: 310.981	Volume: 361.375
Hydrophobic surface: 478.172	Hydrophilic surface: 182.565

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.