MMsINC Database Search


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

MMsINC code: MMs00016347

Type: Ionized
Formula: C₁₉H₂₂N₃O₂-

SMILES:

O=C([O-])c1ccccc1N=Nc1ccc(N(CCC)CCC)cc1

InChI:

InChI=1/C19H23N3O2/c1-3-13-22(14-4-2)16-11-9-15(10-12-16)20-21-18-8-6-5-7-17(18)19(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6756 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.4929	SlogP: 4.0919	Reactive groups: 0

Topological Properties
Globularity: 0.0249978	Sterimol/B1: 2.161	Sterimol/B2: 2.71985	Sterimol/B3: 3.37655
Sterimol/B4: 8.79653	Sterimol/L: 17.4961

Surface and Volume Properties
Accessible surface: 618.668	Positive charged surface: 368.572	Negative charged surface: 250.095	Volume: 334.375
Hydrophobic surface: 492.366	Hydrophilic surface: 126.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

Parent related molecule:

MMs00016346
ACROSORGANICS-ZINC03894832