MMsINC Database Search


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

MMsINC code: MMs00676423

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2nc(NCc3ccccc3)c3c(n2)cccc3)cc1

InChI:

InChI=1/C22H20N4O/c1-27-18-13-11-17(12-14-18)24-22-25-20-10-6-5-9-19(20)21(26-22)23-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8882 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.28248	SlogP: 5.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0376208	Sterimol/B1: 3.23634	Sterimol/B2: 4.11812	Sterimol/B3: 4.72539
Sterimol/B4: 6.65625	Sterimol/L: 20.2949

Surface and Volume Properties
Accessible surface: 652.607	Positive charged surface: 413.229	Negative charged surface: 233.689	Volume: 354.75
Hydrophobic surface: 573.898	Hydrophilic surface: 78.709

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.