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MMsINC code: MMs02838706

Type: Ionized
Formula: C₂₁H₂₅F₃NO₂+

SMILES:

FC(F)(F)c1cc(ccc1)CC([NH2+]CCOC(=O)CCc1ccccc1)C

InChI:

InChI=1/C21H24F3NO2/c1-16(14-18-8-5-9-19(15-18)21(22,23)24)25-12-13-27-20(26)11-10-17-6-3-2-4-7-17/h2-9,15-16,25H,10-14H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8099 kcal/mol

Physical Properties
Molecular Weight: 380.43 g/mol	logS: -4.66568	SlogP: 3.68724	Reactive groups: 1

Topological Properties
Globularity: 0.101581	Sterimol/B1: 2.2395	Sterimol/B2: 2.289	Sterimol/B3: 6.52991
Sterimol/B4: 8.75813	Sterimol/L: 18.3006

Surface and Volume Properties
Accessible surface: 691.422	Positive charged surface: 393.486	Negative charged surface: 297.936	Volume: 368.25
Hydrophobic surface: 522.39	Hydrophilic surface: 169.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02838705
PUBCHEM-ZINC01995446