MMsINC Database Search


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

MMsINC code: MMs02049765

Type: Neutral
Formula: C₁₈H₂₂N₆

SMILES:

n1c(N2CCCCC2)c2c(nc1NCc1ccccc1)n(nc2)C

InChI:

InChI=1/C18H22N6/c1-23-16-15(13-20-23)17(24-10-6-3-7-11-24)22-18(21-16)19-12-14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4477 kcal/mol

Physical Properties
Molecular Weight: 322.416 g/mol	logS: -4.38789	SlogP: 3.5913	Reactive groups: 0

Topological Properties
Globularity: 0.0597738	Sterimol/B1: 2.34064	Sterimol/B2: 3.56282	Sterimol/B3: 3.7168
Sterimol/B4: 10.2385	Sterimol/L: 16.0676

Surface and Volume Properties
Accessible surface: 604.915	Positive charged surface: 456.66	Negative charged surface: 143.795	Volume: 321.125
Hydrophobic surface: 526.895	Hydrophilic surface: 78.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.