MMsINC Database Search


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MMsINC code: MMs01297296

Type: Neutral
Formula: C₂₂H₁₇F₃N₂O₂

SMILES:

FC(F)(F)C1(Oc2cc(OC)ccc2/C(/N1)=N\c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17F3N2O2/c1-28-17-12-13-18-19(14-17)29-21(22(23,24)25,15-8-4-2-5-9-15)27-20(18)26-16-10-6-3-7-11-16/h2-14H,1H3,(H,26,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.754 kcal/mol

Physical Properties
Molecular Weight: 398.384 g/mol	logS: -6.60609	SlogP: 5.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0782933	Sterimol/B1: 2.51286	Sterimol/B2: 3.27661	Sterimol/B3: 4.30444
Sterimol/B4: 8.75261	Sterimol/L: 15.9874

Surface and Volume Properties
Accessible surface: 594.543	Positive charged surface: 334.057	Negative charged surface: 260.486	Volume: 348.625
Hydrophobic surface: 486.562	Hydrophilic surface: 107.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.