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MMsINC code: MMs03042009

Type: Ionized
Formula: C₂₁H₂₃ClF₃N₂O+

SMILES:

Clc1ccc(cc1-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+])C(F)(F)F

InChI:

InChI=1/C21H22ClF3N2O/c1-2-28-14-7-9-19-16(12-14)15(5-3-4-10-26)20(27-19)17-11-13(21(23,24)25)6-8-18(17)22/h6-9,11-12,27H,2-5,10,26H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1415 kcal/mol

Physical Properties
Molecular Weight: 411.875 g/mol	logS: -6.34393	SlogP: 5.78187	Reactive groups: 0

Topological Properties
Globularity: 0.0932857	Sterimol/B1: 3.95726	Sterimol/B2: 5.43711	Sterimol/B3: 5.79959
Sterimol/B4: 6.84099	Sterimol/L: 17.6467

Surface and Volume Properties
Accessible surface: 689.43	Positive charged surface: 407.573	Negative charged surface: 277.287	Volume: 375.25
Hydrophobic surface: 459.637	Hydrophilic surface: 229.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03042008
PUBCHEM-ZINC03687376