Drug ID:   | NPD1037 |
Drug Name:   | |
Molecular Formula:   | C13H16N2O2 |
Canonical SMILES:   | OC(=O)CCCCCc1cccc2n1cnc2 |
Standard InCHI:   | InChI=1S/C13H16N2O2/c16-13(17)8-3-1-2-5-11-6-4-7-12-9-14-10-15(11)12/h4,6-7,9-10H,1-3,5,8H2,(H,16,17) |
Standard InCHIKey:   | LIFOFTJHFFTNRV-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
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 | 0.7571 | NPC317054 |
Intermediate Similarity | 0.7486 | NPC62749 |
Intermediate Similarity | 0.7374 | NPC469938 |
Intermediate Similarity | 0.7368 | NPC474916 |
Intermediate Similarity | 0.7312 | NPC472289 |
Intermediate Similarity | 0.7191 | NPC56233 |
Intermediate Similarity | 0.7151 | NPC78020 |
Intermediate Similarity | 0.7128 | NPC57398 |
Intermediate Similarity | 0.7114 | NPC282247 |
Intermediate Similarity | 0.7088 | NPC110500 |
Intermediate Similarity | 0.7088 | NPC149155 |
Intermediate Similarity | 0.7088 | NPC203468 |
Intermediate Similarity | 0.7077 | NPC54537 |
Intermediate Similarity | 0.7065 | NPC248462 |
Intermediate Similarity | 0.7059 | NPC476341 |
Intermediate Similarity | 0.7056 | NPC473376 |
Intermediate Similarity | 0.7049 | NPC267885 |
Intermediate Similarity | 0.7048 | NPC328029 |
Intermediate Similarity | 0.7037 | NPC171393 |
Intermediate Similarity | 0.7037 | NPC295452 |
Intermediate Similarity | 0.7035 | NPC116555 |
Intermediate Similarity | 0.7005 | NPC285923 |
Intermediate Similarity | 0.7 | NPC42483 |
Remote Similarity | 0.6973 | NPC213468 |
Remote Similarity | 0.6973 | NPC248041 |
Remote Similarity | 0.6973 | NPC283219 |
Remote Similarity | 0.6973 | NPC126709 |
Remote Similarity | 0.6966 | NPC25899 |
Remote Similarity | 0.6932 | NPC120070 |
Remote Similarity | 0.6927 | NPC48192 |
Remote Similarity | 0.6919 | NPC14113 |
Remote Similarity | 0.6919 | NPC64436 |
Remote Similarity | 0.6919 | NPC84827 |
Remote Similarity | 0.6919 | NPC145885 |
Remote Similarity | 0.6919 | NPC111275 |
Remote Similarity | 0.691 | NPC293487 |
Remote Similarity | 0.6889 | NPC478182 |
Remote Similarity | 0.6887 | NPC69843 |
Remote Similarity | 0.6882 | NPC55772 |
Remote Similarity | 0.6875 | NPC473763 |
Remote Similarity | 0.6875 | NPC117244 |
Remote Similarity | 0.6872 | NPC470204 |
Remote Similarity | 0.6867 | NPC322488 |
Remote Similarity | 0.6859 | NPC321708 |
Remote Similarity | 0.6854 | NPC129721 |
Remote Similarity | 0.685 | NPC238457 |
Remote Similarity | 0.6845 | NPC24864 |
Remote Similarity | 0.6842 | NPC235684 |
Remote Similarity | 0.6839 | NPC470111 |
Remote Similarity | 0.6833 | NPC470203 |
Remote Similarity | 0.6814 | NPC471603 |
Remote Similarity | 0.6813 | NPC41717 |
Remote Similarity | 0.6808 | NPC116622 |
Remote Similarity | 0.6806 | NPC472323 |
Remote Similarity | 0.6805 | NPC65408 |
Remote Similarity | 0.68 | NPC282531 |
Remote Similarity | 0.6796 | NPC478184 |
Remote Similarity | 0.6782 | NPC302159 |
Remote Similarity | 0.678 | NPC54744 |
Remote Similarity | 0.6768 | NPC471313 |
Remote Similarity | 0.6768 | NPC471311 |
Remote Similarity | 0.6765 | NPC54981 |
Remote Similarity | 0.6757 | NPC477976 |
Remote Similarity | 0.6755 | NPC15840 |
Remote Similarity | 0.6746 | NPC216159 |
Remote Similarity | 0.674 | NPC253687 |
Remote Similarity | 0.674 | NPC225018 |
Remote Similarity | 0.674 | NPC478185 |
Remote Similarity | 0.6739 | NPC32534 |
Remote Similarity | 0.6738 | NPC183662 |
Remote Similarity | 0.6738 | NPC217372 |
Remote Similarity | 0.6738 | NPC15573 |
Remote Similarity | 0.6737 | NPC46895 |
Remote Similarity | 0.6737 | NPC228835 |
Remote Similarity | 0.6721 | NPC478183 |
Remote Similarity | 0.672 | NPC71037 |
Remote Similarity | 0.672 | NPC113626 |
Remote Similarity | 0.6717 | NPC81535 |
Remote Similarity | 0.6716 | NPC472259 |
Remote Similarity | 0.6715 | NPC147983 |
Remote Similarity | 0.6715 | NPC177996 |
Remote Similarity | 0.6707 | NPC324611 |
Remote Similarity | 0.6706 | NPC472288 |
Remote Similarity | 0.6702 | NPC219336 |
Remote Similarity | 0.6702 | NPC11126 |
Remote Similarity | 0.6685 | NPC469760 |
Remote Similarity | 0.6685 | NPC25008 |
Remote Similarity | 0.6685 | NPC259644 |
Remote Similarity | 0.6685 | NPC469763 |
Remote Similarity | 0.6685 | NPC73952 |
Remote Similarity | 0.6685 | NPC469786 |
Remote Similarity | 0.6685 | NPC469765 |
Remote Similarity | 0.6684 | NPC143533 |
Remote Similarity | 0.6682 | NPC156003 |
Remote Similarity | 0.6667 | NPC314281 |
Remote Similarity | 0.6667 | NPC94752 |
Remote Similarity | 0.6667 | NPC61011 |
Remote Similarity | 0.6667 | NPC469762 |
Remote Similarity | 0.6667 | NPC40530 |
Remote Similarity | 0.6667 | NPC315555 |
Remote Similarity | 0.6649 | NPC164664 |
Remote Similarity | 0.6649 | NPC91895 |
Remote Similarity | 0.6649 | NPC472119 |
Remote Similarity | 0.6648 | NPC75540 |
Remote Similarity | 0.6648 | NPC70922 |
Remote Similarity | 0.6648 | NPC211572 |
Remote Similarity | 0.6648 | NPC80597 |
Remote Similarity | 0.6648 | NPC212376 |
Remote Similarity | 0.6635 | NPC62995 |
Remote Similarity | 0.6632 | NPC191415 |
Remote Similarity | 0.6632 | NPC17059 |
Remote Similarity | 0.663 | NPC300238 |
Remote Similarity | 0.6629 | NPC472260 |
Remote Similarity | 0.6618 | NPC221100 |
Remote Similarity | 0.6618 | NPC234078 |
Remote Similarity | 0.6618 | NPC71238 |
Remote Similarity | 0.6616 | NPC262898 |
Remote Similarity | 0.6614 | NPC265710 |
Remote Similarity | 0.6611 | NPC469785 |
Remote Similarity | 0.6603 | NPC267811 |
Remote Similarity | 0.6602 | NPC242923 |
Remote Similarity | 0.6599 | NPC202812 |
Remote Similarity | 0.6598 | NPC175474 |
Remote Similarity | 0.6597 | NPC102755 |
Remote Similarity | 0.6597 | NPC48938 |
Remote Similarity | 0.6593 | NPC122141 |
Remote Similarity | 0.6591 | NPC63545 |
Remote Similarity | 0.6583 | NPC212213 |
Remote Similarity | 0.6579 | NPC16659 |
Remote Similarity | 0.6579 | NPC73994 |
Remote Similarity | 0.6567 | NPC469308 |
Remote Similarity | 0.6566 | NPC179701 |
Remote Similarity | 0.6566 | NPC470138 |
Remote Similarity | 0.6565 | NPC74619 |
Remote Similarity | 0.6561 | NPC83774 |
Remote Similarity | 0.6561 | NPC234987 |
Remote Similarity | 0.6556 | NPC476297 |
Remote Similarity | 0.6556 | NPC476219 |
Remote Similarity | 0.6554 | NPC179787 |
Remote Similarity | 0.6554 | NPC469811 |
Remote Similarity | 0.6554 | NPC114209 |
Remote Similarity | 0.6554 | NPC201380 |
Remote Similarity | 0.6546 | NPC278434 |
Remote Similarity | 0.6541 | NPC49217 |
Remote Similarity | 0.6537 | NPC266249 |
Remote Similarity | 0.6536 | NPC469975 |
Remote Similarity | 0.6534 | NPC314372 |
Remote Similarity | 0.6526 | NPC12649 |
Remote Similarity | 0.6524 | NPC14651 |
Remote Similarity | 0.6524 | NPC121658 |
Remote Similarity | 0.6522 | NPC72956 |
Remote Similarity | 0.6522 | NPC311276 |
Remote Similarity | 0.6517 | NPC321911 |
Remote Similarity | 0.6515 | NPC289299 |
Remote Similarity | 0.6515 | NPC57994 |
Remote Similarity | 0.6513 | NPC213629 |
Remote Similarity | 0.6509 | NPC471322 |
Remote Similarity | 0.6503 | NPC279918 |
Remote Similarity | 0.65 | NPC239954 |
Remote Similarity | 0.6495 | NPC478077 |
Remote Similarity | 0.6495 | NPC64216 |
Remote Similarity | 0.6492 | NPC469896 |
Remote Similarity | 0.6491 | NPC210947 |
Remote Similarity | 0.649 | NPC6865 |
Remote Similarity | 0.649 | NPC153980 |
Remote Similarity | 0.648 | NPC40070 |
Remote Similarity | 0.648 | NPC83111 |
Remote Similarity | 0.6477 | NPC207851 |
Remote Similarity | 0.6477 | NPC108011 |
Remote Similarity | 0.6474 | NPC240088 |
Remote Similarity | 0.6474 | NPC473380 |
Remote Similarity | 0.6473 | NPC123839 |
Remote Similarity | 0.6471 | NPC476518 |
Remote Similarity | 0.6468 | NPC21461 |
Remote Similarity | 0.6468 | NPC293917 |
Remote Similarity | 0.6467 | NPC282231 |
Remote Similarity | 0.6465 | NPC198673 |
Remote Similarity | 0.6458 | NPC266551 |
Remote Similarity | 0.6458 | NPC161887 |
Remote Similarity | 0.6458 | NPC219963 |
Remote Similarity | 0.6455 | NPC469529 |
Remote Similarity | 0.6453 | NPC211813 |
Remote Similarity | 0.6453 | NPC29702 |
Remote Similarity | 0.6452 | NPC160105 |
Remote Similarity | 0.6452 | NPC474561 |
Remote Similarity | 0.6452 | NPC114637 |
Remote Similarity | 0.6452 | NPC49954 |
Remote Similarity | 0.645 | NPC272483 |
Remote Similarity | 0.645 | NPC126634 |
Remote Similarity | 0.6448 | NPC477591 |
Remote Similarity | 0.6447 | NPC210123 |
Remote Similarity | 0.6447 | NPC472097 |
Remote Similarity | 0.6445 | NPC238945 |
Remote Similarity | 0.6443 | NPC282103 |
Remote Similarity | 0.6442 | NPC320968 |
Remote Similarity | 0.6438 | NPC84268 |
Remote Similarity | 0.6429 | NPC313823 |
Remote Similarity | 0.6425 | NPC159125 |
Remote Similarity | 0.6425 | NPC243058 |
Remote Similarity | 0.6425 | NPC478158 |
Molecular Weight   | 232.12 |
ALogP   | -0.8002 |
MLogP   | 2.45 |
XLogP   | 2.787 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 7 |
TPSA   | 54.6 |
RO5 Violation   | 0 |