MMsINC Database Search


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MMsINC code: MMs02164740

Type: Ionized
Formula: C₂₀H₂₁F₃N₅+

SMILES:

FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)Cc1c[nH]nc1-c1ccccc1

InChI:

InChI=1/C20H20F3N5/c21-20(22,23)17-6-7-18(24-13-17)28-10-8-27(9-11-28)14-16-12-25-26-19(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)=81.8078 kcal/mol

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

Topological Properties
Globularity: 0.117006	Sterimol/B1: 2.55915	Sterimol/B2: 3.6125	Sterimol/B3: 4.31062
Sterimol/B4: 8.8817	Sterimol/L: 16.3967

Surface and Volume Properties
Accessible surface: 618.78	Positive charged surface: 378.534	Negative charged surface: 240.246	Volume: 354.125
Hydrophobic surface: 396.548	Hydrophilic surface: 222.232

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

search links for this molecule:

Parent related molecule:

MMs02164738
MAYBRIDGE-ZINC04302752