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MMsINC code: MMs02614530

Type: Neutral
Formula: C₂₁H₂₀FN₆+

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCCn2cc[nH+]c2)c1)-c1cccnc1

InChI:

InChI=1/C21H19FN6/c22-18-6-4-16(5-7-18)19-13-20(25-9-2-11-28-12-10-24-15-28)27-21(26-19)17-3-1-8-23-14-17/h1,3-8,10,12-15H,2,9,11H2,(H,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9599 kcal/mol

Physical Properties
Molecular Weight: 375.431 g/mol	logS: -4.98309	SlogP: 3.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0294475	Sterimol/B1: 2.47014	Sterimol/B2: 3.17362	Sterimol/B3: 3.76947
Sterimol/B4: 12.2233	Sterimol/L: 17.5147

Surface and Volume Properties
Accessible surface: 683.69	Positive charged surface: 497.804	Negative charged surface: 176.183	Volume: 363.875
Hydrophobic surface: 501.983	Hydrophilic surface: 181.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs02614531
PEAKDALE-ZINC01738889