MMsINC Database Search


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

MMsINC code: MMs01230137

Type: Neutral
Formula: C₁₉H₁₉N₄+

SMILES:

[n+]12c([nH]c3c1cccc3)c(-c1nc(cc(n1)C)C)c(cc2C)C

InChI:

InChI=1/C19H18N4/c1-11-9-14(4)23-16-8-6-5-7-15(16)22-19(23)17(11)18-20-12(2)10-13(3)21-18/h5-10H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9449 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -6.40099	SlogP: 3.59728	Reactive groups: 0

Topological Properties
Globularity: 0.072195	Sterimol/B1: 2.36881	Sterimol/B2: 3.3105	Sterimol/B3: 4.65603
Sterimol/B4: 8.19079	Sterimol/L: 15.0322

Surface and Volume Properties
Accessible surface: 557.646	Positive charged surface: 356.089	Negative charged surface: 201.558	Volume: 306.375
Hydrophobic surface: 502.013	Hydrophilic surface: 55.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.