MMsINC Database Search


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MMsINC code: MMs03041439

Type: Ionized
Formula: C₁₉H₁₉F₄N₂+

SMILES:

Fc1cc2c([nH]c(-c3ccccc3C(F)(F)F)c2CCCC[NH3+])cc1

InChI:

InChI=1/C19H18F4N2/c20-12-8-9-17-15(11-12)13(5-3-4-10-24)18(25-17)14-6-1-2-7-16(14)19(21,22)23/h1-2,6-9,11,25H,3-5,10,24H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.048 kcal/mol

Physical Properties
Molecular Weight: 351.367 g/mol	logS: -5.52703	SlogP: 4.86887	Reactive groups: 0

Topological Properties
Globularity: 0.167163	Sterimol/B1: 2.38591	Sterimol/B2: 3.42702	Sterimol/B3: 5.90477
Sterimol/B4: 10.0756	Sterimol/L: 13.9029

Surface and Volume Properties
Accessible surface: 578.959	Positive charged surface: 340.527	Negative charged surface: 234.705	Volume: 317
Hydrophobic surface: 401.499	Hydrophilic surface: 177.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03041438
PUBCHEM-ZINC03686082