MMsINC Database Search


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MMsINC code: MMs02556139

Type: Tautomer
Formula: C₂₂H₂₃F₃N₂

SMILES:

FC(F)(F)c1ccc(cc1)C(N1CCCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H23F3N2/c1-15-20(18-7-3-4-8-19(18)26-15)21(27-13-5-2-6-14-27)16-9-11-17(12-10-16)22(23,24)25/h3-4,7-12,21,26H,2,5-6,13-14H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4164 kcal/mol

Physical Properties
Molecular Weight: 372.434 g/mol	logS: -5.43822	SlogP: 6.47742	Reactive groups: 0

Topological Properties
Globularity: 0.283454	Sterimol/B1: 2.32512	Sterimol/B2: 6.17667	Sterimol/B3: 6.51555
Sterimol/B4: 6.77796	Sterimol/L: 14.1999

Surface and Volume Properties
Accessible surface: 587.961	Positive charged surface: 325.64	Negative charged surface: 259.583	Volume: 350
Hydrophobic surface: 458.581	Hydrophilic surface: 129.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02556138
OTAVA-ZINC00719389