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MMsINC code: MMs02164738

Type: Neutral
Formula: C₂₀H₂₂F₃N₅+2

SMILES:

FC(F)(F)c1ccc([nH+]c1)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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.525 kcal/mol

Physical Properties
Molecular Weight: 389.425 g/mol	logS: -4.01903	SlogP: 2.3926	Reactive groups: 0

Topological Properties
Globularity: 0.0980957	Sterimol/B1: 2.56057	Sterimol/B2: 3.60709	Sterimol/B3: 4.51048
Sterimol/B4: 8.87058	Sterimol/L: 16.3734

Surface and Volume Properties
Accessible surface: 619.646	Positive charged surface: 384.305	Negative charged surface: 235.34	Volume: 357
Hydrophobic surface: 373.345	Hydrophilic surface: 246.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02164740
MAYBRIDGE-ZINC04302752