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MMsINC code: MMs01941892

Type: Ionized
Formula: C₂₁H₂₃F₃N₃O+

SMILES:

FC(F)(F)c1cc(ccc1)\C=C\C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C21H22F3N3O/c1-26-11-13-27(14-12-26)19-8-6-18(7-9-19)25-20(28)10-5-16-3-2-4-17(15-16)21(22,23)24/h2-10,15H,11-14H2,1H3,(H,25,28)/p+1/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.924 kcal/mol

Physical Properties
Molecular Weight: 390.429 g/mol	logS: -4.86699	SlogP: 3.0035	Reactive groups: 0

Topological Properties
Globularity: 0.0249259	Sterimol/B1: 2.71573	Sterimol/B2: 3.57517	Sterimol/B3: 4.13847
Sterimol/B4: 4.31537	Sterimol/L: 22.3665

Surface and Volume Properties
Accessible surface: 679.339	Positive charged surface: 412.011	Negative charged surface: 267.328	Volume: 369.125
Hydrophobic surface: 472.215	Hydrophilic surface: 207.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01941891
IBS-ZINC05346269