MMsINC Database Search


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MMsINC code: MMs02111086

Type: Ionized
Formula: C₁₉H₁₉F₅N₃O+

SMILES:

Fc1cc(NC(=O)C[NH+]2CCN(CC2)c2cc(ccc2)C(F)(F)F)ccc1F

InChI:

InChI=1/C19H18F5N3O/c20-16-5-4-14(11-17(16)21)25-18(28)12-26-6-8-27(9-7-26)15-3-1-2-13(10-15)19(22,23)24/h1-5,10-11H,6-9,12H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.47 kcal/mol

Physical Properties
Molecular Weight: 400.371 g/mol	logS: -4.97757	SlogP: 2.6387	Reactive groups: 0

Topological Properties
Globularity: 0.0347465	Sterimol/B1: 2.18906	Sterimol/B2: 3.87908	Sterimol/B3: 4.45652
Sterimol/B4: 5.91827	Sterimol/L: 19.1964

Surface and Volume Properties
Accessible surface: 625.91	Positive charged surface: 334.635	Negative charged surface: 291.275	Volume: 342.125
Hydrophobic surface: 457.84	Hydrophilic surface: 168.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02111085
KEYORGANICS-ZINC02582788