MMsINC Database Search


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MMsINC code: MMs00261847

Type: Ionized
Formula: C₁₇H₁₉F₃NO+

SMILES:

FC(F)(F)c1ccc(cc1)C[NH2+]CCc1ccc(OC)cc1

InChI:

InChI=1/C17H18F3NO/c1-22-16-8-4-13(5-9-16)10-11-21-12-14-2-6-15(7-3-14)17(18,19)20/h2-9,21H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0123 kcal/mol

Physical Properties
Molecular Weight: 310.339 g/mol	logS: -4.03729	SlogP: 3.59797	Reactive groups: 0

Topological Properties
Globularity: 0.0276153	Sterimol/B1: 2.88672	Sterimol/B2: 3.14898	Sterimol/B3: 3.51761
Sterimol/B4: 4.59141	Sterimol/L: 19.9179

Surface and Volume Properties
Accessible surface: 584.611	Positive charged surface: 343.631	Negative charged surface: 240.98	Volume: 293.75
Hydrophobic surface: 440.451	Hydrophilic surface: 144.16

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00261846
ASINEX-ZINC02059324