MMsINC Database Search


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MMsINC code: MMs01272835

Type: Ionized
Formula: C₂₁H₂₄F₃N₂O+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2cc3CCCc3cc2O)ccc1

InChI:

InChI=1/C21H23F3N2O/c22-21(23,24)18-5-2-6-19(13-18)26-9-7-25(8-10-26)14-17-11-15-3-1-4-16(15)12-20(17)27/h2,5-6,11-13,27H,1,3-4,7-10,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4667 kcal/mol

Physical Properties
Molecular Weight: 377.43 g/mol	logS: -5.15815	SlogP: 3.38264	Reactive groups: 0

Topological Properties
Globularity: 0.0714417	Sterimol/B1: 3.26884	Sterimol/B2: 3.43924	Sterimol/B3: 4.60351
Sterimol/B4: 6.12604	Sterimol/L: 18.4379

Surface and Volume Properties
Accessible surface: 632.505	Positive charged surface: 404.723	Negative charged surface: 227.782	Volume: 350.75
Hydrophobic surface: 476.013	Hydrophilic surface: 156.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs01272834
ENAMINE-ZINC02646994