MMsINC Database Search


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MMsINC code: MMs02322128

Type: Ionized
Formula: C₂₂H₂₄F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)\C=C(\C#N)/c1ccc(OCC[NH+](CC)CC)cc1

InChI:

InChI=1/C22H23F3N2O/c1-3-27(4-2)13-14-28-21-11-7-18(8-12-21)19(16-26)15-17-5-9-20(10-6-17)22(23,24)25/h5-12,15H,3-4,13-14H2,1-2H3/p+1/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.78 kcal/mol

Physical Properties
Molecular Weight: 389.441 g/mol	logS: -5.65397	SlogP: 4.38458	Reactive groups: 0

Topological Properties
Globularity: 0.0467235	Sterimol/B1: 2.53716	Sterimol/B2: 3.42989	Sterimol/B3: 5.47337
Sterimol/B4: 6.32978	Sterimol/L: 20.1594

Surface and Volume Properties
Accessible surface: 690.953	Positive charged surface: 387.871	Negative charged surface: 303.082	Volume: 377.25
Hydrophobic surface: 471.501	Hydrophilic surface: 219.452

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:

Parent related molecule:

MMs02322127
NCID-ZINC01689670