MMsINC Database Search


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

MMsINC code: MMs00439367

Type: Neutral
Formula: C₁₆H₂₄N₄O

SMILES:

OCCNc1nc2c(n1CCN1CCCCC1)cccc2

InChI:

InChI=1/C16H24N4O/c21-13-8-17-16-18-14-6-2-3-7-15(14)20(16)12-11-19-9-4-1-5-10-19/h2-3,6-7,21H,1,4-5,8-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4675 kcal/mol

Physical Properties
Molecular Weight: 288.395 g/mol	logS: -2.54629	SlogP: 2.1928	Reactive groups: 0

Topological Properties
Globularity: 0.074799	Sterimol/B1: 2.71411	Sterimol/B2: 2.97246	Sterimol/B3: 3.76998
Sterimol/B4: 10.5879	Sterimol/L: 14.2016

Surface and Volume Properties
Accessible surface: 567.546	Positive charged surface: 434.744	Negative charged surface: 132.802	Volume: 296
Hydrophobic surface: 474.86	Hydrophilic surface: 92.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00439368
ASINEX-ZINC05027704