MMsINC Database Search


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MMsINC code: MMs00818553

Type: Ionized
Formula: C₂₂H₂₈F₃N₂O₂+

SMILES:

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

InChI:

InChI=1/C22H27F3N2O2/c1-16(13-17-7-8-20(28-2)21(14-17)29-3)26-9-11-27(12-10-26)19-6-4-5-18(15-19)22(23,24)25/h4-8,14-16H,9-13H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.415 kcal/mol

Physical Properties
Molecular Weight: 409.472 g/mol	logS: -4.64852	SlogP: 3.37017	Reactive groups: 0

Topological Properties
Globularity: 0.0349045	Sterimol/B1: 2.43465	Sterimol/B2: 2.43605	Sterimol/B3: 4.78161
Sterimol/B4: 8.285	Sterimol/L: 20.4174

Surface and Volume Properties
Accessible surface: 693.343	Positive charged surface: 470.826	Negative charged surface: 222.518	Volume: 394.75
Hydrophobic surface: 539.436	Hydrophilic surface: 153.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00818552
CHEMBRIDGE-ZINC04981245