MMsINC Database Search


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MMsINC code: MMs00806713

Type: Neutral
Formula: C₁₉H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(OCCCCN2C=Nc3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C19H17F3N2O2/c20-19(21,22)14-6-5-7-15(12-14)26-11-4-3-10-24-13-23-17-9-2-1-8-16(17)18(24)25/h1-2,5-9,12-13H,3-4,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5789 kcal/mol

Physical Properties
Molecular Weight: 362.351 g/mol	logS: -5.28655	SlogP: 4.9917	Reactive groups: 0

Topological Properties
Globularity: 0.0414165	Sterimol/B1: 2.87995	Sterimol/B2: 3.20748	Sterimol/B3: 4.73105
Sterimol/B4: 5.38844	Sterimol/L: 20.3165

Surface and Volume Properties
Accessible surface: 617.886	Positive charged surface: 329.421	Negative charged surface: 288.465	Volume: 319.5
Hydrophobic surface: 445.951	Hydrophilic surface: 171.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.