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MMsINC code: MMs01517649

Type: Ionized
Formula: C₂₀H₂₃F₃N₃O+

SMILES:

FC(F)(F)c1cc(NC(=O)CN2CC[NH+](CC2)Cc2ccccc2)ccc1

InChI:

InChI=1/C20H22F3N3O/c21-20(22,23)17-7-4-8-18(13-17)24-19(27)15-26-11-9-25(10-12-26)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.692 kcal/mol

Physical Properties
Molecular Weight: 378.418 g/mol	logS: -4.33165	SlogP: 2.6225	Reactive groups: 0

Topological Properties
Globularity: 0.0893743	Sterimol/B1: 2.38829	Sterimol/B2: 3.73233	Sterimol/B3: 4.83013
Sterimol/B4: 8.03585	Sterimol/L: 17.9052

Surface and Volume Properties
Accessible surface: 650.754	Positive charged surface: 382.452	Negative charged surface: 268.302	Volume: 354.375
Hydrophobic surface: 486.628	Hydrophilic surface: 164.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01517648
ENAMINE-ZINC03582694