MMsINC Database Search


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

MMsINC code: MMs00105656

Type: Neutral
Formula: C₂₂H₂₂N₃+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CNc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H21N3/c1-17-11-13-19(14-12-17)23-15-22-24-20-9-5-6-10-21(20)25(22)16-18-7-3-2-4-8-18/h2-14,23H,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.011 kcal/mol

Physical Properties
Molecular Weight: 328.439 g/mol	logS: -5.3122	SlogP: 4.95702	Reactive groups: 0

Topological Properties
Globularity: 0.0898159	Sterimol/B1: 3.19094	Sterimol/B2: 3.72252	Sterimol/B3: 4.26889
Sterimol/B4: 6.69107	Sterimol/L: 16.8563

Surface and Volume Properties
Accessible surface: 593.584	Positive charged surface: 383.784	Negative charged surface: 209.8	Volume: 350.625
Hydrophobic surface: 533.836	Hydrophilic surface: 59.748

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

MMs00105657
ASINEX-ZINC00274889