MMsINC Database Search


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MMsINC code: MMs01507943

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)N(CC(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C19H20F3N3O3/c1-3-13-6-4-5-7-15(13)23-16(26)11-24(2)18(28)12-25-10-14(19(20,21)22)8-9-17(25)27/h4-10H,3,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.314 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -4.41563	SlogP: 2.91037	Reactive groups: 0

Topological Properties
Globularity: 0.133638	Sterimol/B1: 2.52649	Sterimol/B2: 4.71085	Sterimol/B3: 6.10819
Sterimol/B4: 6.70976	Sterimol/L: 15.7908

Surface and Volume Properties
Accessible surface: 646.147	Positive charged surface: 348.731	Negative charged surface: 297.416	Volume: 347.375
Hydrophobic surface: 430.685	Hydrophilic surface: 215.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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.