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MMsINC code: MMs00737224

Type: Ionized
Formula: C₂₂H₂₈F₃N₂O+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2ccc(OCCCC)cc2)ccc1

InChI:

InChI=1/C22H27F3N2O/c1-2-3-15-28-21-9-7-18(8-10-21)17-26-11-13-27(14-12-26)20-6-4-5-19(16-20)22(23,24)25/h4-10,16H,2-3,11-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.428 kcal/mol

Physical Properties
Molecular Weight: 393.473 g/mol	logS: -5.25366	SlogP: 4.3673	Reactive groups: 0

Topological Properties
Globularity: 0.0521079	Sterimol/B1: 2.89302	Sterimol/B2: 3.97731	Sterimol/B3: 5.48119
Sterimol/B4: 6.15334	Sterimol/L: 21.9209

Surface and Volume Properties
Accessible surface: 700.549	Positive charged surface: 454.817	Negative charged surface: 245.731	Volume: 384.75
Hydrophobic surface: 543.347	Hydrophilic surface: 157.202

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

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Parent related molecule:

MMs00737223
CHEMBRIDGE-ZINC02893777