MMsINC Database Search


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

MMsINC code: MMs01550656

Type: Neutral
Formula: C₂₆H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C26H24N4O/c31-26(30-16-14-29(15-17-30)19-20-6-2-1-3-7-20)23-18-25(21-10-12-27-13-11-21)28-24-9-5-4-8-22(23)24/h1-13,18H,14-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.67 kcal/mol

Physical Properties
Molecular Weight: 408.505 g/mol	logS: -4.96523	SlogP: 4.5212	Reactive groups: 0

Topological Properties
Globularity: 0.155918	Sterimol/B1: 3.20939	Sterimol/B2: 4.43662	Sterimol/B3: 6.25674
Sterimol/B4: 8.82749	Sterimol/L: 15.2104

Surface and Volume Properties
Accessible surface: 691.931	Positive charged surface: 453.803	Negative charged surface: 229.924	Volume: 404.875
Hydrophobic surface: 625.118	Hydrophilic surface: 66.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01550657
ENAMINE-ZINC04608305