Drug ID:   | NPD1456 |
Drug Name:   | |
Molecular Formula:   | C14H27N3O2 |
Canonical SMILES:   | OC(=NCCN(C(C)C)C(C)C)CN1CCCC1=O |
Standard InCHI:   | InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18) |
Standard InCHIKey:   | ZULJGOSFKWFVRX-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.7619 | NPC84182 |
Intermediate Similarity | 0.7619 | NPC128005 |
Intermediate Similarity | 0.7576 | NPC76297 |
Intermediate Similarity | 0.7576 | NPC196007 |
Intermediate Similarity | 0.7576 | NPC214532 |
Intermediate Similarity | 0.7353 | NPC266888 |
Intermediate Similarity | 0.7353 | NPC161774 |
Intermediate Similarity | 0.7353 | NPC256312 |
Intermediate Similarity | 0.7353 | NPC209156 |
Intermediate Similarity | 0.7143 | NPC243964 |
Intermediate Similarity | 0.7042 | NPC59867 |
Remote Similarity | 0.6863 | NPC234196 |
Remote Similarity | 0.6857 | NPC126186 |
Remote Similarity | 0.6849 | NPC312315 |
Remote Similarity | 0.6812 | NPC470781 |
Remote Similarity | 0.6724 | NPC204607 |
Remote Similarity | 0.6667 | NPC475542 |
Remote Similarity | 0.6667 | NPC470783 |
Remote Similarity | 0.6622 | NPC31756 |
Remote Similarity | 0.6533 | NPC476117 |
Remote Similarity | 0.6533 | NPC476156 |
Remote Similarity | 0.6533 | NPC476243 |
Remote Similarity | 0.6533 | NPC476137 |
Remote Similarity | 0.6522 | NPC322274 |
Remote Similarity | 0.6447 | NPC476302 |
Remote Similarity | 0.6438 | NPC470782 |
Remote Similarity | 0.6324 | NPC287693 |
Remote Similarity | 0.6301 | NPC327272 |
Remote Similarity | 0.6269 | NPC57420 |
Remote Similarity | 0.6164 | NPC320221 |
Remote Similarity | 0.6049 | NPC477539 |
Remote Similarity | 0.6027 | NPC29326 |
Remote Similarity | 0.5952 | NPC474593 |
Remote Similarity | 0.5952 | NPC475801 |
Remote Similarity | 0.5949 | NPC53858 |
Remote Similarity | 0.5949 | NPC284456 |
Remote Similarity | 0.5949 | NPC184473 |
Remote Similarity | 0.5949 | NPC6902 |
Remote Similarity | 0.5949 | NPC84128 |
Remote Similarity | 0.5909 | NPC292299 |
Remote Similarity | 0.5909 | NPC34838 |
Remote Similarity | 0.5882 | NPC474576 |
Remote Similarity | 0.5882 | NPC105297 |
Remote Similarity | 0.5833 | NPC275715 |
Remote Similarity | 0.5823 | NPC23984 |
Remote Similarity | 0.5821 | NPC263207 |
Remote Similarity | 0.5814 | NPC173763 |
Remote Similarity | 0.5814 | NPC471098 |
Remote Similarity | 0.5814 | NPC62263 |
Remote Similarity | 0.5802 | NPC472351 |
Remote Similarity | 0.5735 | NPC314510 |
Remote Similarity | 0.5714 | NPC262615 |
Remote Similarity | 0.5714 | NPC128559 |
Remote Similarity | 0.5698 | NPC477538 |
Remote Similarity | 0.5679 | NPC235078 |
Remote Similarity | 0.5618 | NPC117829 |
TTD   | DIB001594 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 269.21 |
ALogP   | -1.2432 |
MLogP   | 2.45 |
XLogP   | 1.039 |
HDA   | 5 |
HBD   | 1 |
Rotatable Bonds   | 12 |
TPSA   | 56.14 |
RO5 Violation   | 0 |