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MMsINC code: MMs02164743

Type: Ionized
Formula: C₂₀H₂₁F₃N₅+

SMILES:

FC(F)(F)c1cc(ncc1)N1CC[NH+](CC1)Cc1cn[nH]c1-c1ccccc1

InChI:

InChI=1/C20H20F3N5/c21-20(22,23)17-6-7-24-18(12-17)28-10-8-27(9-11-28)14-16-13-25-26-19(16)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4422 kcal/mol

Physical Properties
Molecular Weight: 388.417 g/mol	logS: -4.04342	SlogP: 2.9735	Reactive groups: 0

Topological Properties
Globularity: 0.163128	Sterimol/B1: 2.55916	Sterimol/B2: 4.16649	Sterimol/B3: 4.39405
Sterimol/B4: 8.93543	Sterimol/L: 15.682

Surface and Volume Properties
Accessible surface: 616.33	Positive charged surface: 393.811	Negative charged surface: 222.519	Volume: 354.875
Hydrophobic surface: 416.987	Hydrophilic surface: 199.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02164741
MAYBRIDGE-ZINC04302754