Submission Details
Molecule(s):
CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21
Design Rationale:
The rationale behind the structure came from looking at target site and also the HIT molecules. It occurred to me that the sizes of the HIT molecules and the placement of the functional groups were similar to commercial CNS antidepressants. My question was "could such drugs work as antiviral agents?" If so, use could be very quick. Taking Imipramine and converting the end group to an amide produced a molecule that, under superposition with HITs, produced a close match with their functional groups. The trans-gauche side-chain structure is the most stable conformer in solution. Hence I thought it was worth submitting at this early stage of participation. Further modification could be removing one of the aromatic rings. I have submitted a .pdb file but not as a "bound" structure. I do not have this capability at the moment but will do soon. Details are given in the Notes section.
Other Notes:
This is probably more relevant to the non-covalent round. If not is unacceptable for this round, perhaps it could be submitted for a future round. I have very little protein experience but quite a lot of experience in molecular design and interactions in different and vary varied fields (including CNS drugs). I have started work with the Hartree Centre so this will enable more realistic and bigger simulations, including MD for example. Details of this submission: C20H24N2O MW: 308.4 Dipole moment: 3.41D Area: 370A2 Volume: 350A3 Ovality: 1.54 LogP: 3.25 Polarizability: 67.65 HBD: 0, HBA: 3