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MMsINC code: MMs02142236

Type: Neutral
Formula: C₂₀H₂₃FN₄+2

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2[nH]c([nH+]c2)-c2ccccc2)cc1

InChI:

InChI=1/C20H21FN4/c21-17-6-8-19(9-7-17)25-12-10-24(11-13-25)15-18-14-22-20(23-18)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.048 kcal/mol

Physical Properties
Molecular Weight: 338.43 g/mol	logS: -4.81592	SlogP: 1.8064	Reactive groups: 0

Topological Properties
Globularity: 0.0890264	Sterimol/B1: 2.82983	Sterimol/B2: 3.02688	Sterimol/B3: 5.76113
Sterimol/B4: 5.96466	Sterimol/L: 19.3688

Surface and Volume Properties
Accessible surface: 624.388	Positive charged surface: 434.621	Negative charged surface: 189.766	Volume: 342.25
Hydrophobic surface: 532.8	Hydrophilic surface: 91.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02142238
MAYBRIDGE-ZINC00152934