MMsINC Database Search


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MMsINC code: MMs01339923

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₄

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N2CCOCC2)=O)ccc1

InChI:

InChI=1/C19H18F3N3O4/c20-19(21,22)13-3-1-4-14(11-13)24-17-15(5-2-6-23-17)18(27)29-12-16(26)25-7-9-28-10-8-25/h1-6,11H,7-10,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.929 kcal/mol

Physical Properties
Molecular Weight: 409.364 g/mol	logS: -3.85466	SlogP: 3.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0222623	Sterimol/B1: 2.54831	Sterimol/B2: 4.04059	Sterimol/B3: 5.99924
Sterimol/B4: 6.41424	Sterimol/L: 18.5798

Surface and Volume Properties
Accessible surface: 652.828	Positive charged surface: 396.593	Negative charged surface: 256.235	Volume: 344.875
Hydrophobic surface: 451.435	Hydrophilic surface: 201.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.