MMsINC Database Search


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MMsINC code: MMs00235805

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)N2CCC(CC2)c2oc3c(n2)cccc3)cc1

InChI:

InChI=1/C20H18F3N3O2/c21-20(22,23)14-5-7-15(8-6-14)24-19(27)26-11-9-13(10-12-26)18-25-16-3-1-2-4-17(16)28-18/h1-8,13H,9-12H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5141 kcal/mol

Physical Properties
Molecular Weight: 389.377 g/mol	logS: -5.09689	SlogP: 5.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0427305	Sterimol/B1: 3.14305	Sterimol/B2: 3.41032	Sterimol/B3: 3.77751
Sterimol/B4: 5.36574	Sterimol/L: 20.6476

Surface and Volume Properties
Accessible surface: 634.695	Positive charged surface: 342.473	Negative charged surface: 292.222	Volume: 337.125
Hydrophobic surface: 465.405	Hydrophilic surface: 169.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.