MMsINC Database Search


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MMsINC code: MMs02611015

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N2CCOCC2)c1)-c1ccccc1

InChI:

InChI=1/C21H18F3N3O/c22-21(23,24)17-8-4-7-16(13-17)18-14-19(27-9-11-28-12-10-27)26-20(25-18)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.016 kcal/mol

Physical Properties
Molecular Weight: 385.389 g/mol	logS: -6.95528	SlogP: 4.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0274344	Sterimol/B1: 2.5605	Sterimol/B2: 3.03196	Sterimol/B3: 3.08826
Sterimol/B4: 11.2818	Sterimol/L: 15.958

Surface and Volume Properties
Accessible surface: 620	Positive charged surface: 326.134	Negative charged surface: 284.423	Volume: 344.875
Hydrophobic surface: 464.997	Hydrophilic surface: 155.003

Pharmacophoric Properties
Hydrogen bond donors: 0	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.