MMsINC Database Search


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MMsINC code: MMs03428711

Type: Neutral
Formula: C₂₁H₂₂F₃N₃O₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)/C(=N/NC(=O)c1ccc(cc1)C(C)(C)C)/C

InChI:

InChI=1/C21H22F3N3O2/c1-13(14-7-11-17(12-8-14)25-19(29)21(22,23)24)26-27-18(28)15-5-9-16(10-6-15)20(2,3)4/h5-12H,1-4H3,(H,25,29)(H,27,28)/b26-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.272 kcal/mol

Physical Properties
Molecular Weight: 405.42 g/mol	logS: -7.14897	SlogP: 5.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0379029	Sterimol/B1: 2.3899	Sterimol/B2: 3.56639	Sterimol/B3: 3.60302
Sterimol/B4: 10.552	Sterimol/L: 16.8474

Surface and Volume Properties
Accessible surface: 667.701	Positive charged surface: 331.847	Negative charged surface: 335.854	Volume: 365.75
Hydrophobic surface: 395.905	Hydrophilic surface: 271.796

Pharmacophoric Properties
Hydrogen bond donors: 2	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.