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MMsINC code: MMs02399039

Type: Ionized
Formula: C₂₂H₂₄F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)\C=C(/C#N)\c1ccc(OCC[NH+](CC)CC)cc1

InChI:

InChI=1/C22H23F3N2O/c1-3-27(4-2)13-14-28-21-11-7-18(8-12-21)19(16-26)15-17-5-9-20(10-6-17)22(23,24)25/h5-12,15H,3-4,13-14H2,1-2H3/p+1/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2009 kcal/mol

Physical Properties
Molecular Weight: 389.441 g/mol	logS: -5.65397	SlogP: 4.38458	Reactive groups: 0

Topological Properties
Globularity: 0.0988542	Sterimol/B1: 3.12273	Sterimol/B2: 4.63831	Sterimol/B3: 5.6242
Sterimol/B4: 7.30968	Sterimol/L: 15.9531

Surface and Volume Properties
Accessible surface: 677.283	Positive charged surface: 391.973	Negative charged surface: 285.31	Volume: 376
Hydrophobic surface: 443.73	Hydrophilic surface: 233.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02399038
NCID-ZINC04742405