MMsINC Database Search


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

MMsINC code: MMs00641153

Type: Neutral
Formula: C₂₆H₁₈N₄O

SMILES:

O=C(Nc1ncccc1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H18N4O/c31-26(30-23-13-7-8-16-27-23)20-14-15-21-22(17-20)29-25(19-11-5-2-6-12-19)24(28-21)18-9-3-1-4-10-18/h1-17H,(H,27,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.951 kcal/mol

Physical Properties
Molecular Weight: 402.457 g/mol	logS: -6.49755	SlogP: 5.6111	Reactive groups: 0

Topological Properties
Globularity: 0.0109209	Sterimol/B1: 2.67257	Sterimol/B2: 3.17305	Sterimol/B3: 3.20766
Sterimol/B4: 8.49603	Sterimol/L: 20.0852

Surface and Volume Properties
Accessible surface: 671.787	Positive charged surface: 388.352	Negative charged surface: 278.178	Volume: 384.875
Hydrophobic surface: 578.952	Hydrophilic surface: 92.835

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.