MMsINC Database Search


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MMsINC code: MMs00642838

Type: Ionized
Formula: C₂₀H₂₄F₃N₂O₂+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2cc(OC)c(OC)cc2)ccc1

InChI:

InChI=1/C20H23F3N2O2/c1-26-18-7-6-15(12-19(18)27-2)14-24-8-10-25(11-9-24)17-5-3-4-16(13-17)20(21,22)23/h3-7,12-13H,8-11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.866 kcal/mol

Physical Properties
Molecular Weight: 381.418 g/mol	logS: -4.25984	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 0.0725726	Sterimol/B1: 2.30722	Sterimol/B2: 3.68996	Sterimol/B3: 5.79231
Sterimol/B4: 6.29018	Sterimol/L: 18.4573

Surface and Volume Properties
Accessible surface: 649.196	Positive charged surface: 444.157	Negative charged surface: 205.039	Volume: 357.25
Hydrophobic surface: 500.933	Hydrophilic surface: 148.263

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00642837
CHEMBRIDGE-ZINC00752289