MMsINC Database Search


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MMsINC code: MMs02611034

Type: Neutral
Formula: C₂₁H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N2CCCCC2)c1)-c1cccnc1

InChI:

InChI=1/C21H19F3N4/c22-21(23,24)17-8-4-6-15(12-17)18-13-19(28-10-2-1-3-11-28)27-20(26-18)16-7-5-9-25-14-16/h4-9,12-14H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.118 kcal/mol

Physical Properties
Molecular Weight: 384.405 g/mol	logS: -6.15981	SlogP: 5.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0286698	Sterimol/B1: 2.55373	Sterimol/B2: 2.77327	Sterimol/B3: 3.47294
Sterimol/B4: 11.8099	Sterimol/L: 16.2248

Surface and Volume Properties
Accessible surface: 619.961	Positive charged surface: 353.092	Negative charged surface: 256.859	Volume: 346.875
Hydrophobic surface: 465.395	Hydrophilic surface: 154.566

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.