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MMsINC code: MMs01916347

Type: Neutral
Formula: C₁₇H₂₁FN₅+

SMILES:

Fc1cc2c3ncnc(NCC[NH+]4CCCCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H20FN5/c18-12-4-5-14-13(10-12)15-16(22-14)17(21-11-20-15)19-6-9-23-7-2-1-3-8-23/h4-5,10-11,22H,1-3,6-9H2,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0525 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -3.42347	SlogP: 1.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0224637	Sterimol/B1: 2.92504	Sterimol/B2: 3.13953	Sterimol/B3: 3.47657
Sterimol/B4: 6.83408	Sterimol/L: 18.9038

Surface and Volume Properties
Accessible surface: 573.371	Positive charged surface: 414.899	Negative charged surface: 153.114	Volume: 304.5
Hydrophobic surface: 446.835	Hydrophilic surface: 126.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01916348
IBS-ZINC05032587