MMsINC Database Search


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

MMsINC code: MMs01922416

Type: Neutral
Formula: C₁₇H₂₂N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCCc1ccccc1)N1CCCCC1

InChI:

InChI=1/C17H22N6O2/c18-15-14(23(24)25)16(22-11-5-2-6-12-22)21-17(20-15)19-10-9-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2266 kcal/mol

Physical Properties
Molecular Weight: 342.403 g/mol	logS: -4.3305	SlogP: 2.61187	Reactive groups: 0

Topological Properties
Globularity: 0.0632832	Sterimol/B1: 3.62388	Sterimol/B2: 3.62491	Sterimol/B3: 4.24952
Sterimol/B4: 5.74832	Sterimol/L: 18.1377

Surface and Volume Properties
Accessible surface: 620.928	Positive charged surface: 417.584	Negative charged surface: 203.344	Volume: 326
Hydrophobic surface: 431.047	Hydrophilic surface: 189.881

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