MMsINC Database Search


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MMsINC code: MMs00277242

Type: Tautomer
Formula: C₁₈H₁₇F₃N₂

SMILES:

FC(F)(F)c1cc(ccc1)CNCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17F3N2/c19-18(20,21)15-5-3-4-13(10-15)11-22-9-8-14-12-23-17-7-2-1-6-16(14)17/h1-7,10,12,22-23H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5056 kcal/mol

Physical Properties
Molecular Weight: 318.342 g/mol	logS: -4.3012	SlogP: 5.09687	Reactive groups: 0

Topological Properties
Globularity: 0.0270452	Sterimol/B1: 2.56097	Sterimol/B2: 3.01661	Sterimol/B3: 3.29736
Sterimol/B4: 6.64598	Sterimol/L: 17.6533

Surface and Volume Properties
Accessible surface: 575.687	Positive charged surface: 296.648	Negative charged surface: 274.32	Volume: 296.625
Hydrophobic surface: 402.346	Hydrophilic surface: 173.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs00277241
ASINEX-ZINC02738999