MMsINC Database Search


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

MMsINC code: MMs01840022

Type: Neutral
Formula: C₂₂H₂₂FN₂O₃+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H22FN2O3/c1-27-20-10-7-16(12-21(20)28-2)19(26)14-24-13-18(25-11-3-4-22(24)25)15-5-8-17(23)9-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.149 kcal/mol

Physical Properties
Molecular Weight: 381.427 g/mol	logS: -4.86036	SlogP: 3.96077	Reactive groups: 0

Topological Properties
Globularity: 0.108983	Sterimol/B1: 2.19604	Sterimol/B2: 4.98004	Sterimol/B3: 6.52002
Sterimol/B4: 7.34233	Sterimol/L: 19.2753

Surface and Volume Properties
Accessible surface: 657.295	Positive charged surface: 465.621	Negative charged surface: 191.674	Volume: 362
Hydrophobic surface: 582.539	Hydrophilic surface: 74.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules: no related molecules available.