MMsINC Database Search


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MMsINC code: MMs02735418

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₃

SMILES:

FC(F)(F)c1ccc(NC(=O)N(CC2OCCC2)Cc2occc2)cc1

InChI:

InChI=1/C18H19F3N2O3/c19-18(20,21)13-5-7-14(8-6-13)22-17(24)23(11-15-3-1-9-25-15)12-16-4-2-10-26-16/h1,3,5-9,16H,2,4,10-12H2,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1425 kcal/mol

Physical Properties
Molecular Weight: 368.355 g/mol	logS: -4.59324	SlogP: 5.0894	Reactive groups: 0

Topological Properties
Globularity: 0.113819	Sterimol/B1: 2.51292	Sterimol/B2: 3.41154	Sterimol/B3: 4.01742
Sterimol/B4: 11.0417	Sterimol/L: 14.6213

Surface and Volume Properties
Accessible surface: 604.907	Positive charged surface: 332.133	Negative charged surface: 272.773	Volume: 321
Hydrophobic surface: 466.42	Hydrophilic surface: 138.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.