MMsINC Database Search


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MMsINC code: MMs03441379

Type: Neutral
Formula: C₂₀H₂₀F₃N₃O₂

SMILES:

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

InChI:

InChI=1/C20H20F3N3O2/c1-12(2)14-4-6-16(7-5-14)18(27)26-25-13(3)15-8-10-17(11-9-15)24-19(28)20(21,22)23/h4-12H,1-3H3,(H,24,28)(H,26,27)/b25-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.096 kcal/mol

Physical Properties
Molecular Weight: 391.393 g/mol	logS: -6.63375	SlogP: 4.8847	Reactive groups: 0

Topological Properties
Globularity: 0.0447302	Sterimol/B1: 2.40982	Sterimol/B2: 4.28436	Sterimol/B3: 4.83208
Sterimol/B4: 8.65805	Sterimol/L: 16.1175

Surface and Volume Properties
Accessible surface: 652.645	Positive charged surface: 324.044	Negative charged surface: 328.601	Volume: 349.375
Hydrophobic surface: 395.607	Hydrophilic surface: 257.038

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.