MMsINC Database Search


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MMsINC code: MMs01821424

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₄

SMILES:

FC(F)(F)C(O)(C(OCC)=O)c1ccc(N(C(=O)Nc2ccccc2)C)cc1

InChI:

InChI=1/C19H19F3N2O4/c1-3-28-16(25)18(27,19(20,21)22)13-9-11-15(12-10-13)24(2)17(26)23-14-7-5-4-6-8-14/h4-12,27H,3H2,1-2H3,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.404 kcal/mol

Physical Properties
Molecular Weight: 396.365 g/mol	logS: -4.73545	SlogP: 4.3993	Reactive groups: 1

Topological Properties
Globularity: 0.0467355	Sterimol/B1: 2.73093	Sterimol/B2: 4.18949	Sterimol/B3: 4.51392
Sterimol/B4: 5.10929	Sterimol/L: 20.0083

Surface and Volume Properties
Accessible surface: 648.444	Positive charged surface: 365.779	Negative charged surface: 282.666	Volume: 342
Hydrophobic surface: 456.289	Hydrophilic surface: 192.155

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.