MMsINC Database Search


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MMsINC code: MMs00705287

Type: Neutral
Formula: C₂₃H₂₄F₃N₄+

SMILES:

FC(F)(F)c1nc(nc(c1)C)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23F3N4/c1-17-16-20(23(24,25)26)28-22(27-17)30-14-12-29(13-15-30)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,21H,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.708 kcal/mol

Physical Properties
Molecular Weight: 413.467 g/mol	logS: -5.89789	SlogP: 3.70532	Reactive groups: 0

Topological Properties
Globularity: 0.0725062	Sterimol/B1: 3.41017	Sterimol/B2: 3.66376	Sterimol/B3: 3.97965
Sterimol/B4: 8.52971	Sterimol/L: 15.6932

Surface and Volume Properties
Accessible surface: 695.603	Positive charged surface: 408.773	Negative charged surface: 286.83	Volume: 389.875
Hydrophobic surface: 550.265	Hydrophilic surface: 145.338

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00705288
CHEMBRIDGE-ZINC02241956