MMsINC Database Search


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

MMsINC code: MMs00306732

Type: Neutral
Formula: C₂₁H₂₂N₃O+

SMILES:

O=C(N(c1ccccc1)c1ccccc1)C[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N3O/c1-22(2)18-13-15-23(16-14-18)17-21(25)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.873 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -3.63807	SlogP: 3.6714	Reactive groups: 0

Topological Properties
Globularity: 0.11387	Sterimol/B1: 2.37744	Sterimol/B2: 4.90978	Sterimol/B3: 5.67142
Sterimol/B4: 6.3646	Sterimol/L: 15.2004

Surface and Volume Properties
Accessible surface: 613.072	Positive charged surface: 427.695	Negative charged surface: 185.377	Volume: 342.75
Hydrophobic surface: 566.278	Hydrophilic surface: 46.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.