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MMsINC code: MMs00332810

Type: Ionized
Formula: C₂₂H₂₆FN₆O+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C[NH+]1CCC(NC(=O)c2ccccc2C)CC1

InChI:

InChI=1/C22H25FN6O/c1-16-4-2-3-5-20(16)22(30)24-19-10-12-28(13-11-19)15-21-25-26-27-29(21)14-17-6-8-18(23)9-7-17/h2-9,19H,10-15H2,1H3,(H,24,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8738 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -3.938	SlogP: 1.67902	Reactive groups: 0

Topological Properties
Globularity: 0.128096	Sterimol/B1: 2.87174	Sterimol/B2: 3.0266	Sterimol/B3: 5.89281
Sterimol/B4: 7.16473	Sterimol/L: 16.8063

Surface and Volume Properties
Accessible surface: 647.208	Positive charged surface: 385.316	Negative charged surface: 228.058	Volume: 395.875
Hydrophobic surface: 550.738	Hydrophilic surface: 96.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00332809
ASINEX-ZINC04399801