MMsINC Database Search


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MMsINC code: MMs02112279

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O

SMILES:

FC(F)(F)c1nc(Oc2ccc(cc2)C(C)(C)C)c2c(n1)cccc2

InChI:

InChI=1/C19H17F3N2O/c1-18(2,3)12-8-10-13(11-9-12)25-16-14-6-4-5-7-15(14)23-17(24-16)19(20,21)22/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.028 kcal/mol

Physical Properties
Molecular Weight: 346.352 g/mol	logS: -7.13634	SlogP: 6.0499	Reactive groups: 0

Topological Properties
Globularity: 0.0670332	Sterimol/B1: 2.44933	Sterimol/B2: 3.61339	Sterimol/B3: 4.71586
Sterimol/B4: 6.62458	Sterimol/L: 16.2814

Surface and Volume Properties
Accessible surface: 575.858	Positive charged surface: 295.799	Negative charged surface: 275.208	Volume: 312
Hydrophobic surface: 389.609	Hydrophilic surface: 186.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.