Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key RSQNEZNUWFHLAB-UHFFFAOYSA-N
Smiles CCNc1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1N
InChI
InChI=1S/C26H32N4/c1-2-28-25-14-13-21(19-24(25)27)20-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,26,28H,2,15-18,20,27H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32N4
Molecular Weight 400.26
AlogP 4.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 44.53
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 68740-78-3
NORMAN SUSDAT