MMsINC Database Search


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MMsINC code: MMs03106843

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1-c1cncnc1NCc1ccc(OC)cc1OC

InChI:

InChI=1/C20H18F3N3O2/c1-27-14-8-7-13(18(9-14)28-2)10-25-19-16(11-24-12-26-19)15-5-3-4-6-17(15)20(21,22)23/h3-9,11-12H,10H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5809 kcal/mol

Physical Properties
Molecular Weight: 389.377 g/mol	logS: -5.74705	SlogP: 5.3696	Reactive groups: 0

Topological Properties
Globularity: 0.254067	Sterimol/B1: 2.89286	Sterimol/B2: 4.08249	Sterimol/B3: 6.47553
Sterimol/B4: 7.29135	Sterimol/L: 14.9203

Surface and Volume Properties
Accessible surface: 614.215	Positive charged surface: 404.749	Negative charged surface: 208.677	Volume: 344.25
Hydrophobic surface: 459.979	Hydrophilic surface: 154.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.