MMsINC Database Search


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

MMsINC code: MMs01922700

Type: Neutral
Formula: C₁₇H₂₂N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCc1ccccc1)NC1CCCCC1

InChI:

InChI=1/C17H22N6O2/c18-15-14(23(24)25)16(20-13-9-5-2-6-10-13)22-17(21-15)19-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H4,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.604 kcal/mol

Physical Properties
Molecular Weight: 342.403 g/mol	logS: -4.85507	SlogP: 3.5901	Reactive groups: 0

Topological Properties
Globularity: 0.0795246	Sterimol/B1: 3.18685	Sterimol/B2: 3.60511	Sterimol/B3: 3.70522
Sterimol/B4: 8.98462	Sterimol/L: 15.1681

Surface and Volume Properties
Accessible surface: 621.76	Positive charged surface: 403.474	Negative charged surface: 218.286	Volume: 323.375
Hydrophobic surface: 427.286	Hydrophilic surface: 194.474

Pharmacophoric Properties
Hydrogen bond donors: 3	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.