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MMsINC code: MMs02164767

Type: Tautomer
Formula: C₂₀H₂₃F₃N₅+3

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CC[NH+](CC1)Cc1[nH+]c([nH]c1)-c1cccc
c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.717 kcal/mol

Physical Properties
Molecular Weight: 390.433 g/mol	logS: -4.60622	SlogP: 1.8117	Reactive groups: 0

Topological Properties
Globularity: 0.0682769	Sterimol/B1: 2.19634	Sterimol/B2: 3.43765	Sterimol/B3: 4.59081
Sterimol/B4: 6.10623	Sterimol/L: 20.4703

Surface and Volume Properties
Accessible surface: 664.53	Positive charged surface: 442.342	Negative charged surface: 222.189	Volume: 361.375
Hydrophobic surface: 428.45	Hydrophilic surface: 236.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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:

MMs02164766
MAYBRIDGE-ZINC04302807