MMsINC Database Search


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MMsINC code: MMs02611044

Type: Neutral
Formula: C₂₁H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N2CCCCC2)c1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3811 kcal/mol

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

Topological Properties
Globularity: 0.0284815	Sterimol/B1: 2.55525	Sterimol/B2: 2.76709	Sterimol/B3: 3.48117
Sterimol/B4: 10.9862	Sterimol/L: 16.2015

Surface and Volume Properties
Accessible surface: 616.245	Positive charged surface: 355.575	Negative charged surface: 250.66	Volume: 347.5
Hydrophobic surface: 463.77	Hydrophilic surface: 152.475

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.