MMsINC Database Search


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MMsINC code: MMs01361413

Type: Ionized
Formula: C₁₄H₁₈F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C14H17F3N2O/c1-2-18-7-9-19(10-8-18)13(20)11-3-5-12(6-4-11)14(15,16)17/h3-6H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1052 kcal/mol

Physical Properties
Molecular Weight: 287.305 g/mol	logS: -2.83112	SlogP: 1.3775	Reactive groups: 0

Topological Properties
Globularity: 0.0847968	Sterimol/B1: 3.16936	Sterimol/B2: 3.60356	Sterimol/B3: 3.74569
Sterimol/B4: 5.20485	Sterimol/L: 15.7744

Surface and Volume Properties
Accessible surface: 506.663	Positive charged surface: 305.414	Negative charged surface: 201.249	Volume: 261
Hydrophobic surface: 326.73	Hydrophilic surface: 179.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01361412
ENAMINE-ZINC03306490