MMsINC Database Search


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MMsINC code: MMs01816761

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1C)(NCc1ncccc1)C(OCC)=O

InChI:

InChI=1/C19H20F3N3O3/c1-3-28-17(27)18(19(20,21)22,24-12-14-9-6-7-11-23-14)25-16(26)15-10-5-4-8-13(15)2/h4-11,24H,3,12H2,1-2H3,(H,25,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.514 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -4.30888	SlogP: 3.41762	Reactive groups: 1

Topological Properties
Globularity: 0.106669	Sterimol/B1: 2.09727	Sterimol/B2: 2.39364	Sterimol/B3: 6.09243
Sterimol/B4: 9.67065	Sterimol/L: 15.9902

Surface and Volume Properties
Accessible surface: 622.154	Positive charged surface: 349.568	Negative charged surface: 272.585	Volume: 347.5
Hydrophobic surface: 471.01	Hydrophilic surface: 151.144

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.