MMsINC Database Search


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MMsINC code: MMs01816696

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.522 kcal/mol

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

Topological Properties
Globularity: 0.209051	Sterimol/B1: 2.31068	Sterimol/B2: 2.58209	Sterimol/B3: 6.7093
Sterimol/B4: 9.78004	Sterimol/L: 15.1458

Surface and Volume Properties
Accessible surface: 598.987	Positive charged surface: 325.602	Negative charged surface: 273.385	Volume: 327.375
Hydrophobic surface: 437.467	Hydrophilic surface: 161.52

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.