MMsINC Database Search


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MMsINC code: MMs01816782

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃

SMILES:

FC(F)(F)C(Nc1nc(ccc1)C)(NC(=O)c1cc(ccc1)C)C(OCC)=O

InChI:

InChI=1/C19H20F3N3O3/c1-4-28-17(27)18(19(20,21)22,24-15-10-6-8-13(3)23-15)25-16(26)14-9-5-7-12(2)11-14/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.066 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -4.83657	SlogP: 3.78194	Reactive groups: 1

Topological Properties
Globularity: 0.165777	Sterimol/B1: 2.29695	Sterimol/B2: 2.59241	Sterimol/B3: 6.72216
Sterimol/B4: 9.73137	Sterimol/L: 16.25

Surface and Volume Properties
Accessible surface: 626.958	Positive charged surface: 352.477	Negative charged surface: 274.481	Volume: 347.125
Hydrophobic surface: 468.039	Hydrophilic surface: 158.919

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.