MMsINC Database Search


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

MMsINC code: MMs02049748

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OCCNc1nc(nc2n(ncc12)C)NCCc1ccccc1

InChI:

InChI=1/C16H20N6O/c1-22-15-13(11-19-22)14(17-9-10-23)20-16(21-15)18-8-7-12-5-3-2-4-6-12/h2-6,11,23H,7-10H2,1H3,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.276 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -3.36172	SlogP: 1.78127	Reactive groups: 0

Topological Properties
Globularity: 0.0548471	Sterimol/B1: 2.08289	Sterimol/B2: 3.58288	Sterimol/B3: 3.68951
Sterimol/B4: 10.3523	Sterimol/L: 16.0199

Surface and Volume Properties
Accessible surface: 603.716	Positive charged surface: 456.842	Negative charged surface: 141.313	Volume: 307.25
Hydrophobic surface: 460.821	Hydrophilic surface: 142.895

Pharmacophoric Properties
Hydrogen bond donors: 3	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.