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MMsINC code: MMs01395653

Type: Ionized
Formula: C₂₂H₂₃F₃NO₂+

SMILES:

FC(F)(F)c1ccc(cc1)CC[NH2+]CC(O)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22F3NO2/c23-22(24,25)18-10-8-16(9-11-18)12-13-26-14-19(27)15-28-21-7-3-5-17-4-1-2-6-20(17)21/h1-11,19,26-27H,12-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8673 kcal/mol

Physical Properties
Molecular Weight: 390.425 g/mol	logS: -5.73907	SlogP: 3.71587	Reactive groups: 0

Topological Properties
Globularity: 0.0346371	Sterimol/B1: 3.13466	Sterimol/B2: 3.51097	Sterimol/B3: 4.22762
Sterimol/B4: 7.00792	Sterimol/L: 21.8823

Surface and Volume Properties
Accessible surface: 682.449	Positive charged surface: 373.105	Negative charged surface: 298.562	Volume: 365.875
Hydrophobic surface: 522.432	Hydrophilic surface: 160.017

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01395652
ENAMINE-ZINC03360605