MMsINC Database Search


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

MMsINC code: MMs00417024

Type: Neutral
Formula: C₂₁H₂₄F₃N₄+

SMILES:

FC(F)(F)c1cc2nnn(c2cc1)C1CC[NH+](CC1)Cc1cc(ccc1C)C

InChI:

InChI=1/C21H23F3N4/c1-14-3-4-15(2)16(11-14)13-27-9-7-18(8-10-27)28-20-6-5-17(21(22,23)24)12-19(20)25-26-28/h3-6,11-12,18H,7-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8791 kcal/mol

Physical Properties
Molecular Weight: 389.445 g/mol	logS: -5.24884	SlogP: 4.16034	Reactive groups: 0

Topological Properties
Globularity: 0.0666807	Sterimol/B1: 2.08315	Sterimol/B2: 3.54122	Sterimol/B3: 4.2799
Sterimol/B4: 7.6128	Sterimol/L: 18.761

Surface and Volume Properties
Accessible surface: 648.49	Positive charged surface: 350.658	Negative charged surface: 297.833	Volume: 364
Hydrophobic surface: 481.834	Hydrophilic surface: 166.656

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00417025
ASINEX-ZINC04968174