MMsINC Database Search


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MMsINC code: MMs02112259

Type: Neutral
Formula: C₂₂H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(Oc2nc(-c3ccccc3)c(cc2C#N)C(OCC)=O)ccc1

InChI:

InChI=1/C22H15F3N2O3/c1-2-29-21(28)18-11-15(13-26)20(27-19(18)14-7-4-3-5-8-14)30-17-10-6-9-16(12-17)22(23,24)25/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.903 kcal/mol

Physical Properties
Molecular Weight: 412.367 g/mol	logS: -6.73231	SlogP: 5.91958	Reactive groups: 0

Topological Properties
Globularity: 0.0851021	Sterimol/B1: 3.80068	Sterimol/B2: 4.61931	Sterimol/B3: 5.87946
Sterimol/B4: 8.12545	Sterimol/L: 17.3702

Surface and Volume Properties
Accessible surface: 664.56	Positive charged surface: 344.091	Negative charged surface: 319.296	Volume: 361.875
Hydrophobic surface: 435.591	Hydrophilic surface: 228.969

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

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Ions/Tautomers related molecules: no related molecules available.