MMsINC Database Search


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MMsINC code: MMs01434717

Type: Neutral
Formula: C₁₈H₁₉F₃N₄O₂

SMILES:

FC(F)(F)c1ccc(nc1)N(CC(=O)Nc1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C18H19F3N4O2/c1-3-25(16-9-4-13(10-22-16)18(19,20)21)11-17(27)24-15-7-5-14(6-8-15)23-12(2)26/h4-10H,3,11H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.257 kcal/mol

Physical Properties
Molecular Weight: 380.37 g/mol	logS: -3.95505	SlogP: 3.8353	Reactive groups: 0

Topological Properties
Globularity: 0.058619	Sterimol/B1: 2.22221	Sterimol/B2: 2.81128	Sterimol/B3: 4.29925
Sterimol/B4: 9.18939	Sterimol/L: 18.5832

Surface and Volume Properties
Accessible surface: 639.934	Positive charged surface: 362.402	Negative charged surface: 277.532	Volume: 333.625
Hydrophobic surface: 406.63	Hydrophilic surface: 233.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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.