MMsINC Database Search


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

MMsINC code: MMs03211779

Type: Neutral
Formula: C₂₂H₂₂N₃O+

SMILES:

O(CC)c1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1[N+]#N

InChI:

InChI=1/C22H22N3O/c1-2-26-22-15-20(13-14-21(22)24-23)25(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.22 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -5.2663	SlogP: 6.30948	Reactive groups: 0

Topological Properties
Globularity: 0.186795	Sterimol/B1: 2.25635	Sterimol/B2: 4.95717	Sterimol/B3: 6.02716
Sterimol/B4: 8.7335	Sterimol/L: 14.5836

Surface and Volume Properties
Accessible surface: 615.275	Positive charged surface: 339.806	Negative charged surface: 275.469	Volume: 351.375
Hydrophobic surface: 507.713	Hydrophilic surface: 107.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.