MMsINC Database Search


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MMsINC code: MMs01458866

Type: Neutral
Formula: C₁₆H₁₉F₂N₃O₄

SMILES:

FC(F)Oc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(C)C)C1=O)C

InChI:

InChI=1/C16H19F2N3O4/c1-9(2)19-12(22)8-21-13(23)16(3,20-15(21)24)10-4-6-11(7-5-10)25-14(17)18/h4-7,9,14H,8H2,1-3H3,(H,19,22)(H,20,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9277 kcal/mol

Physical Properties
Molecular Weight: 355.341 g/mol	logS: -3.09084	SlogP: 2.311	Reactive groups: 0

Topological Properties
Globularity: 0.0706276	Sterimol/B1: 3.11977	Sterimol/B2: 3.88777	Sterimol/B3: 4.82385
Sterimol/B4: 4.83005	Sterimol/L: 18.1904

Surface and Volume Properties
Accessible surface: 582.468	Positive charged surface: 342.585	Negative charged surface: 239.883	Volume: 310.625
Hydrophobic surface: 314.972	Hydrophilic surface: 267.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.