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MMsINC code: MMs02166587

Type: Ionized
Formula: C₁₉H₂₃F₃N₃O₂+

SMILES:

FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(O)COc1ccccc1

InChI:

InChI=1/C19H22F3N3O2/c20-19(21,22)15-6-7-18(23-12-15)25-10-8-24(9-11-25)13-16(26)14-27-17-4-2-1-3-5-17/h1-7,12,16,26H,8-11,13-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9686 kcal/mol

Physical Properties
Molecular Weight: 382.406 g/mol	logS: -3.08648	SlogP: 1.5567	Reactive groups: 0

Topological Properties
Globularity: 0.0304478	Sterimol/B1: 3.14346	Sterimol/B2: 3.51867	Sterimol/B3: 3.6704
Sterimol/B4: 4.10614	Sterimol/L: 22.0256

Surface and Volume Properties
Accessible surface: 648.827	Positive charged surface: 410.277	Negative charged surface: 238.549	Volume: 350
Hydrophobic surface: 472.721	Hydrophilic surface: 176.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02166586
MAYBRIDGE-ZINC04324457