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ENAMINE-ZINC03360642

MMsINC code: MMs01395680

Type: Ionized
Formula: C₂₂H₂₃F₃NO₂+

SMILES:

FC(F)(F)c1ccc(cc1)CC[NH2+]CC(O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22F3NO2/c23-22(24,25)19-8-5-16(6-9-19)11-12-26-14-20(27)15-28-21-10-7-17-3-1-2-4-18(17)13-21/h1-10,13,20,26-27H,11-12,14-15H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4237 kcal/mol

MOE's Descriptors

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

Topological Properties
Globularity: 0.023955	Sterimol/B1: 3.54086	Sterimol/B2: 3.73994	Sterimol/B3: 3.77837
Sterimol/B4: 4.40342	Sterimol/L: 23.6488

Surface and Volume Properties
Accessible surface: 683.987	Positive charged surface: 380.845	Negative charged surface: 293.317	Volume: 366.25
Hydrophobic surface: 518.417	Hydrophilic surface: 165.57

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:

MMs01395679
ENAMINE-ZINC03360642