MMsINC Database Search


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MMsINC code: MMs02614629

Type: Neutral
Formula: C₂₂H₂₁F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NC2CCCCC2)c1)-c1ncccc1

InChI:

InChI=1/C22H21F3N4/c23-22(24,25)16-8-6-7-15(13-16)19-14-20(27-17-9-2-1-3-10-17)29-21(28-19)18-11-4-5-12-26-18/h4-8,11-14,17H,1-3,9-10H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2197 kcal/mol

Physical Properties
Molecular Weight: 398.432 g/mol	logS: -6.71465	SlogP: 6.2805	Reactive groups: 0

Topological Properties
Globularity: 0.0417364	Sterimol/B1: 2.54365	Sterimol/B2: 3.45715	Sterimol/B3: 3.52046
Sterimol/B4: 12.1645	Sterimol/L: 15.5564

Surface and Volume Properties
Accessible surface: 657.223	Positive charged surface: 378.529	Negative charged surface: 273.401	Volume: 363.375
Hydrophobic surface: 485.874	Hydrophilic surface: 171.349

Pharmacophoric Properties
Hydrogen bond donors: 1	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.