MMsINC Database Search


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

MMsINC code: MMs00177403

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2c(n(CC)c1NCc1ccccc1)cccc2

InChI:

InChI=1/C16H17N3/c1-2-19-15-11-7-6-10-14(15)18-16(19)17-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.13218 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -4.16751	SlogP: 3.6202	Reactive groups: 0

Topological Properties
Globularity: 0.0717634	Sterimol/B1: 2.52786	Sterimol/B2: 3.09478	Sterimol/B3: 4.17825
Sterimol/B4: 7.58109	Sterimol/L: 15.8309

Surface and Volume Properties
Accessible surface: 513.33	Positive charged surface: 329.401	Negative charged surface: 183.929	Volume: 266.375
Hydrophobic surface: 435.871	Hydrophilic surface: 77.459

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

MMs00177404
ASINEX-ZINC00814085