MMsINC Database Search


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MMsINC code: MMs01563506

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NCC(=O)Nc2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C17H17F3N2O2/c1-2-24-15-8-6-13(7-9-15)22-16(23)11-21-14-5-3-4-12(10-14)17(18,19)20/h3-10,21H,2,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.025 kcal/mol

Physical Properties
Molecular Weight: 338.329 g/mol	logS: -4.61191	SlogP: 4.4662	Reactive groups: 0

Topological Properties
Globularity: 0.012728	Sterimol/B1: 2.94488	Sterimol/B2: 3.0422	Sterimol/B3: 3.4105
Sterimol/B4: 4.97679	Sterimol/L: 20.6286

Surface and Volume Properties
Accessible surface: 593.67	Positive charged surface: 320.079	Negative charged surface: 273.591	Volume: 301
Hydrophobic surface: 397.14	Hydrophilic surface: 196.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.