MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03066775

Type: Ionized
Formula: C₂₁H₂₄F₃N₂O₃+

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3cc(OC)c(OC)cc3)c2CCCC[NH3+])cc1

InChI:

InChI=1/C21H23F3N2O3/c1-27-18-9-6-13(11-19(18)28-2)20-15(5-3-4-10-25)16-12-14(29-21(22,23)24)7-8-17(16)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.212 kcal/mol

Physical Properties
Molecular Weight: 409.428 g/mol	logS: -5.46559	SlogP: 4.73517	Reactive groups: 0

Topological Properties
Globularity: 0.139482	Sterimol/B1: 2.43006	Sterimol/B2: 3.37982	Sterimol/B3: 6.81624
Sterimol/B4: 8.96978	Sterimol/L: 18.3115

Surface and Volume Properties
Accessible surface: 692.487	Positive charged surface: 480.775	Negative charged surface: 207.138	Volume: 372
Hydrophobic surface: 460.745	Hydrophilic surface: 231.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03066774
PUBCHEM-ZINC03741186