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MMsINC code: MMs01363795

Type: Ionized
Formula: C₁₇H₂₄F₆N₃O+

SMILES:

FC(F)(F)c1cc(cc(NC(=O)CNCC(C[NH+](C)C)(C)C)c1)C(F)(F)F

InChI:

InChI=1/C17H23F6N3O/c1-15(2,10-26(3)4)9-24-8-14(27)25-13-6-11(16(18,19)20)5-12(7-13)17(21,22)23/h5-7,24H,8-10H2,1-4H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0748 kcal/mol

Physical Properties
Molecular Weight: 400.387 g/mol	logS: -3.94582	SlogP: 3.046	Reactive groups: 0

Topological Properties
Globularity: 0.0571685	Sterimol/B1: 3.31777	Sterimol/B2: 3.71517	Sterimol/B3: 4.95714
Sterimol/B4: 6.4768	Sterimol/L: 18.3488

Surface and Volume Properties
Accessible surface: 649.718	Positive charged surface: 357.901	Negative charged surface: 291.817	Volume: 346.875
Hydrophobic surface: 317.86	Hydrophilic surface: 331.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01363794
ENAMINE-ZINC03310791