MMsINC Database Search


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MMsINC code: MMs01816695

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₃

SMILES:

FC(F)(F)C(Nc1nc(ccc1)C)(NC(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H18F3N3O3/c1-3-27-16(26)17(18(19,20)21,23-14-11-7-8-12(2)22-14)24-15(25)13-9-5-4-6-10-13/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.597 kcal/mol

Physical Properties
Molecular Weight: 381.354 g/mol	logS: -4.36265	SlogP: 3.47352	Reactive groups: 1

Topological Properties
Globularity: 0.168834	Sterimol/B1: 2.12879	Sterimol/B2: 2.72943	Sterimol/B3: 6.16378
Sterimol/B4: 9.22361	Sterimol/L: 14.4823

Surface and Volume Properties
Accessible surface: 606.354	Positive charged surface: 331.293	Negative charged surface: 275.061	Volume: 328
Hydrophobic surface: 439.578	Hydrophilic surface: 166.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.