MMsINC Database Search


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MMsINC code: MMs01391037

Type: Ionized
Formula: C₁₉H₁₉F₅N₃O₂+

SMILES:

Fc1ccc(F)cc1NC(=O)C[NH+](CC(=O)Nc1ccccc1C(F)(F)F)CC

InChI:

InChI=1/C19H18F5N3O2/c1-2-27(11-18(29)26-16-9-12(20)7-8-14(16)21)10-17(28)25-15-6-4-3-5-13(15)19(22,23)24/h3-9H,2,10-11H2,1H3,(H,25,28)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1836 kcal/mol

Physical Properties
Molecular Weight: 416.37 g/mol	logS: -5.43062	SlogP: 2.7771	Reactive groups: 0

Topological Properties
Globularity: 0.100062	Sterimol/B1: 2.52054	Sterimol/B2: 3.59792	Sterimol/B3: 5.2756
Sterimol/B4: 9.80997	Sterimol/L: 17.6878

Surface and Volume Properties
Accessible surface: 655.991	Positive charged surface: 332.723	Negative charged surface: 323.267	Volume: 351.5
Hydrophobic surface: 474.949	Hydrophilic surface: 181.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01391036
ENAMINE-ZINC03353354