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MMsINC code: MMs00566845

Type: Neutral
Formula: C₁₈H₂₁FN₄+2

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2[nH+]c3n(c2)C=CC=C3)cc1

InChI:

InChI=1/C18H19FN4/c19-15-4-6-17(7-5-15)22-11-9-21(10-12-22)13-16-14-23-8-2-1-3-18(23)20-16/h1-8,14H,9-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.202 kcal/mol

Physical Properties
Molecular Weight: 312.392 g/mol	logS: -2.75688	SlogP: 1.1103	Reactive groups: 0

Topological Properties
Globularity: 0.0583615	Sterimol/B1: 2.14393	Sterimol/B2: 4.16175	Sterimol/B3: 4.37704
Sterimol/B4: 5.14916	Sterimol/L: 18.2983

Surface and Volume Properties
Accessible surface: 574.662	Positive charged surface: 418.659	Negative charged surface: 156.003	Volume: 312.375
Hydrophobic surface: 478.034	Hydrophilic surface: 96.628

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

MMs00566847
CHEMBLOCK-ZINC04628996