MMsINC Database Search


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MMsINC code: MMs03384330

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1-n1c(C)c(cc1C)CC1=NC(=C)C(C(OC)=O)C1=O

InChI:

InChI=1/C21H19F3N2O3/c1-11-9-14(10-16-19(27)18(12(2)25-16)20(28)29-4)13(3)26(11)17-8-6-5-7-15(17)21(22,23)24/h5-9,18H,2,10H2,1,3-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.42 kcal/mol

Physical Properties
Molecular Weight: 404.388 g/mol	logS: -4.89707	SlogP: 4.29351	Reactive groups: 1

Topological Properties
Globularity: 0.134247	Sterimol/B1: 2.42615	Sterimol/B2: 2.9753	Sterimol/B3: 6.19363
Sterimol/B4: 6.88989	Sterimol/L: 16.2396

Surface and Volume Properties
Accessible surface: 624.919	Positive charged surface: 366.219	Negative charged surface: 258.7	Volume: 358.875
Hydrophobic surface: 447.044	Hydrophilic surface: 177.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.