MMsINC Database Search


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MMsINC code: MMs00190332

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C19H15F3N2O3/c20-19(21,22)12-5-3-6-13(11-12)23-16(25)9-4-10-24-17(26)14-7-1-2-8-15(14)18(24)27/h1-3,5-8,11H,4,9-10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.272 kcal/mol

Physical Properties
Molecular Weight: 376.334 g/mol	logS: -5.0714	SlogP: 4.0318	Reactive groups: 0

Topological Properties
Globularity: 0.0496324	Sterimol/B1: 3.01868	Sterimol/B2: 3.65187	Sterimol/B3: 5.03891
Sterimol/B4: 5.31887	Sterimol/L: 19.4931

Surface and Volume Properties
Accessible surface: 615.924	Positive charged surface: 298.329	Negative charged surface: 317.595	Volume: 318.75
Hydrophobic surface: 394.634	Hydrophilic surface: 221.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.