MMsINC Database Search


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MMsINC code: MMs01544688

Type: Neutral
Formula: C₁₆H₁₉F₂N₃O₄

SMILES:

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

InChI:

InChI=1/C16H19F2N3O4/c1-3-8-19-12(22)9-21-13(23)16(2,20-15(21)24)10-4-6-11(7-5-10)25-14(17)18/h4-7,14H,3,8-9H2,1-2H3,(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)=48.0242 kcal/mol

Physical Properties
Molecular Weight: 355.341 g/mol	logS: -2.9654	SlogP: 2.3126	Reactive groups: 0

Topological Properties
Globularity: 0.0514664	Sterimol/B1: 3.47708	Sterimol/B2: 3.98223	Sterimol/B3: 4.53927
Sterimol/B4: 4.82193	Sterimol/L: 19.3286

Surface and Volume Properties
Accessible surface: 586.604	Positive charged surface: 351.62	Negative charged surface: 234.984	Volume: 309.625
Hydrophobic surface: 331.932	Hydrophilic surface: 254.672

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.