MMsINC Database Search


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MMsINC code: MMs01455034

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃

SMILES:

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

InChI:

InChI=1/C19H20F3N3O3/c1-2-3-9-23-16(26)12-28-18(27)15-8-5-10-24-17(15)25-14-7-4-6-13(11-14)19(20,21)22/h4-8,10-11H,2-3,9,12H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6388 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -4.71337	SlogP: 4.2286	Reactive groups: 0

Topological Properties
Globularity: 0.0160506	Sterimol/B1: 3.07495	Sterimol/B2: 3.75328	Sterimol/B3: 4.41261
Sterimol/B4: 7.79783	Sterimol/L: 21.3569

Surface and Volume Properties
Accessible surface: 680.326	Positive charged surface: 402.479	Negative charged surface: 277.848	Volume: 348.125
Hydrophobic surface: 451.413	Hydrophilic surface: 228.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.