MMsINC Database Search


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

MMsINC code: MMs03453531

Type: Neutral
Formula: C₂₁H₁₉N₇

SMILES:

n1c(N)c2nc(cnc2nc1N)CN1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C21H19N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-8,11H,9-10,12H2,(H4,22,23,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.191 kcal/mol

Physical Properties
Molecular Weight: 369.432 g/mol	logS: -5.06975	SlogP: 3.28744	Reactive groups: 0

Topological Properties
Globularity: 0.219879	Sterimol/B1: 2.24477	Sterimol/B2: 3.85216	Sterimol/B3: 4.60942
Sterimol/B4: 9.26907	Sterimol/L: 14.9632

Surface and Volume Properties
Accessible surface: 584.635	Positive charged surface: 394.623	Negative charged surface: 190.012	Volume: 346.25
Hydrophobic surface: 372.397	Hydrophilic surface: 212.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.