MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02375059

Type: Neutral
Formula: C₂₁H₁₈F₃N₄+

SMILES:

FC(F)(F)c1cc(cc(N)c1)-c1[n+](c2cc(N)ccc2c2c1cc(N)cc2)C

InChI:

InChI=1/C21H17F3N4/c1-28-19-10-14(26)3-5-17(19)16-4-2-13(25)9-18(16)20(28)11-6-12(21(22,23)24)8-15(27)7-11/h2-10,26H,25,27H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.045 kcal/mol

Physical Properties
Molecular Weight: 383.397 g/mol	logS: -6.33529	SlogP: 4.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0932093	Sterimol/B1: 2.6783	Sterimol/B2: 3.62376	Sterimol/B3: 4.67742
Sterimol/B4: 9.31121	Sterimol/L: 14.2879

Surface and Volume Properties
Accessible surface: 585.258	Positive charged surface: 327.853	Negative charged surface: 242.922	Volume: 336.875
Hydrophobic surface: 273.327	Hydrophilic surface: 311.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.