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MMsINC code: MMs02069450

Type: Neutral
Formula: C₁₉H₂₁FN₅+

SMILES:

Fc1ccc(Nc2nc(N3CC[NH+](CC3)C)c3c(n2)cccc3)cc1

InChI:

InChI=1/C19H20FN5/c1-24-10-12-25(13-11-24)18-16-4-2-3-5-17(16)22-19(23-18)21-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5585 kcal/mol

Physical Properties
Molecular Weight: 338.41 g/mol	logS: -4.91247	SlogP: 1.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0333553	Sterimol/B1: 2.96018	Sterimol/B2: 3.21365	Sterimol/B3: 3.89833
Sterimol/B4: 8.3355	Sterimol/L: 17.7957

Surface and Volume Properties
Accessible surface: 596.188	Positive charged surface: 412.109	Negative charged surface: 179.596	Volume: 329.375
Hydrophobic surface: 493.124	Hydrophilic surface: 103.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs02069451
IFLAB-ZINC04942310