MMsINC Database Search


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MMsINC code: MMs00947469

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C21H18F3N3O/c1-28-17-8-6-15(7-9-17)18-12-19(21(22,23)24)26-20(25-18)27-11-10-14-4-2-3-5-16(14)13-27/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.007 kcal/mol

Physical Properties
Molecular Weight: 385.389 g/mol	logS: -6.42369	SlogP: 5.31157	Reactive groups: 0

Topological Properties
Globularity: 0.0271572	Sterimol/B1: 3.0814	Sterimol/B2: 3.42994	Sterimol/B3: 3.5628
Sterimol/B4: 8.43181	Sterimol/L: 18.2923

Surface and Volume Properties
Accessible surface: 627.355	Positive charged surface: 346.629	Negative charged surface: 275.318	Volume: 344.125
Hydrophobic surface: 482.325	Hydrophilic surface: 145.03

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.