MMsINC Database Search


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MMsINC code: MMs02520625

Type: Neutral
Formula: C₁₄H₂₁F₃N₂+2

SMILES:

FC(F)(F)c1ccccc1C[NH+]1CCC[NH+](CC1)C

InChI:

InChI=1/C14H19F3N2/c1-18-7-4-8-19(10-9-18)11-12-5-2-3-6-13(12)14(15,16)17/h2-3,5-6H,4,7-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1875 kcal/mol

Physical Properties
Molecular Weight: 274.33 g/mol	logS: -2.5126	SlogP: 0.5866	Reactive groups: 0

Topological Properties
Globularity: 0.145698	Sterimol/B1: 2.63565	Sterimol/B2: 2.89392	Sterimol/B3: 4.46131
Sterimol/B4: 5.99357	Sterimol/L: 13.6023

Surface and Volume Properties
Accessible surface: 473.339	Positive charged surface: 328.617	Negative charged surface: 144.721	Volume: 259.625
Hydrophobic surface: 350.039	Hydrophilic surface: 123.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs02520626
NIH-ZINC00236229