MMsINC Database Search


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MMsINC code: MMs03676031

Type: Neutral
Formula: C₂₃H₁₇F₃N₂

SMILES:

FC(F)(F)c1cc(\N=C\c2c3c(n(C)c2-c2ccccc2)cccc3)ccc1

InChI:

InChI=1/C23H17F3N2/c1-28-21-13-6-5-12-19(21)20(22(28)16-8-3-2-4-9-16)15-27-18-11-7-10-17(14-18)23(24,25)26/h2-15H,1H3/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.243 kcal/mol

Physical Properties
Molecular Weight: 378.397 g/mol	logS: -6.94526	SlogP: 7.2854	Reactive groups: 0

Topological Properties
Globularity: 0.0560651	Sterimol/B1: 3.49859	Sterimol/B2: 3.78293	Sterimol/B3: 6.44158
Sterimol/B4: 7.36616	Sterimol/L: 15.4774

Surface and Volume Properties
Accessible surface: 627.666	Positive charged surface: 300.545	Negative charged surface: 321.56	Volume: 351.875
Hydrophobic surface: 510.234	Hydrophilic surface: 117.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.