Drug ID:   | NPD6040 |
Drug Name:   | |
Molecular Formula:   | C24H32N2O3 |
Canonical SMILES:   | O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2 |
Standard InCHI:   | InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1 |
Standard InCHIKey:   | JMBYBVLCYODBJQ-HFMPRLQTSA-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 | 0.7584 | NPC133817 |
Intermediate Similarity | 0.7584 | NPC476443 |
Intermediate Similarity | 0.7243 | NPC471651 |
Intermediate Similarity | 0.7182 | NPC471649 |
Intermediate Similarity | 0.7172 | NPC174783 |
Intermediate Similarity | 0.7158 | NPC308267 |
Intermediate Similarity | 0.7135 | NPC153631 |
Intermediate Similarity | 0.7128 | NPC471650 |
Intermediate Similarity | 0.7077 | NPC214629 |
Intermediate Similarity | 0.7053 | NPC303581 |
Intermediate Similarity | 0.7053 | NPC67978 |
Intermediate Similarity | 0.7047 | NPC99723 |
Intermediate Similarity | 0.7044 | NPC97086 |
Intermediate Similarity | 0.7044 | NPC67346 |
Intermediate Similarity | 0.7031 | NPC222524 |
Intermediate Similarity | 0.7 | NPC477258 |
Remote Similarity | 0.6995 | NPC311781 |
Remote Similarity | 0.6978 | NPC119669 |
Remote Similarity | 0.6967 | NPC38964 |
Remote Similarity | 0.6961 | NPC232533 |
Remote Similarity | 0.6961 | NPC140577 |
Remote Similarity | 0.6961 | NPC43069 |
Remote Similarity | 0.6959 | NPC27887 |
Remote Similarity | 0.6954 | NPC477259 |
Remote Similarity | 0.6954 | NPC169387 |
Remote Similarity | 0.6947 | NPC86469 |
Remote Similarity | 0.6923 | NPC115906 |
Remote Similarity | 0.6906 | NPC214239 |
Remote Similarity | 0.6901 | NPC82056 |
Remote Similarity | 0.6879 | NPC266425 |
Remote Similarity | 0.6878 | NPC475747 |
Remote Similarity | 0.6878 | NPC243483 |
Remote Similarity | 0.6875 | NPC227683 |
Remote Similarity | 0.6856 | NPC35680 |
Remote Similarity | 0.6845 | NPC41216 |
Remote Similarity | 0.6836 | NPC233707 |
Remote Similarity | 0.6834 | NPC141440 |
Remote Similarity | 0.6833 | NPC117674 |
Remote Similarity | 0.6821 | NPC121400 |
Remote Similarity | 0.6816 | NPC94499 |
Remote Similarity | 0.6813 | NPC281398 |
Remote Similarity | 0.6802 | NPC102760 |
Remote Similarity | 0.68 | NPC209858 |
Remote Similarity | 0.68 | NPC324117 |
Remote Similarity | 0.6796 | NPC290404 |
Remote Similarity | 0.6796 | NPC27798 |
Remote Similarity | 0.6796 | NPC93241 |
Remote Similarity | 0.6774 | NPC10429 |
Remote Similarity | 0.6768 | NPC83511 |
Remote Similarity | 0.6768 | NPC116007 |
Remote Similarity | 0.6765 | NPC293624 |
Remote Similarity | 0.675 | NPC208890 |
Remote Similarity | 0.6749 | NPC470646 |
Remote Similarity | 0.6746 | NPC157958 |
Remote Similarity | 0.6744 | NPC50583 |
Remote Similarity | 0.674 | NPC471646 |
Remote Similarity | 0.674 | NPC471647 |
Remote Similarity | 0.6739 | NPC68967 |
Remote Similarity | 0.6731 | NPC268077 |
Remote Similarity | 0.6722 | NPC297322 |
Remote Similarity | 0.672 | NPC135006 |
Remote Similarity | 0.6719 | NPC284842 |
Remote Similarity | 0.6716 | NPC24228 |
Remote Similarity | 0.6703 | NPC290038 |
Remote Similarity | 0.6702 | NPC469505 |
Remote Similarity | 0.6699 | NPC314100 |
Remote Similarity | 0.6699 | NPC72788 |
Remote Similarity | 0.6699 | NPC120671 |
Remote Similarity | 0.6699 | NPC226652 |
Remote Similarity | 0.6699 | NPC126211 |
Remote Similarity | 0.6698 | NPC313327 |
Remote Similarity | 0.6684 | NPC254700 |
Remote Similarity | 0.6684 | NPC469479 |
Remote Similarity | 0.6683 | NPC63152 |
Remote Similarity | 0.6683 | NPC207971 |
Remote Similarity | 0.6683 | NPC71124 |
Remote Similarity | 0.6667 | NPC144010 |
Remote Similarity | 0.6667 | NPC33256 |
Remote Similarity | 0.6667 | NPC478166 |
Remote Similarity | 0.6667 | NPC166979 |
Remote Similarity | 0.6649 | NPC164608 |
Remote Similarity | 0.6649 | NPC290927 |
Remote Similarity | 0.6635 | NPC286135 |
Remote Similarity | 0.6634 | NPC474432 |
Remote Similarity | 0.6634 | NPC66909 |
Remote Similarity | 0.6634 | NPC475713 |
Remote Similarity | 0.6632 | NPC471648 |
Remote Similarity | 0.6631 | NPC145830 |
Remote Similarity | 0.6619 | NPC476500 |
Remote Similarity | 0.6618 | NPC474427 |
Remote Similarity | 0.6618 | NPC138830 |
Remote Similarity | 0.6617 | NPC162694 |
Remote Similarity | 0.6612 | NPC476444 |
Remote Similarity | 0.6602 | NPC112937 |
Remote Similarity | 0.6602 | NPC46744 |
Remote Similarity | 0.6602 | NPC14622 |
Remote Similarity | 0.6602 | NPC73020 |
Remote Similarity | 0.6602 | NPC215098 |
Remote Similarity | 0.6602 | NPC70290 |
Remote Similarity | 0.6602 | NPC124302 |
Remote Similarity | 0.6601 | NPC226708 |
Remote Similarity | 0.6598 | NPC241055 |
Remote Similarity | 0.6595 | NPC470088 |
Remote Similarity | 0.6595 | NPC469539 |
Remote Similarity | 0.6595 | NPC469540 |
Remote Similarity | 0.6592 | NPC130976 |
Remote Similarity | 0.6587 | NPC316164 |
Remote Similarity | 0.6587 | NPC206007 |
Remote Similarity | 0.6584 | NPC64140 |
Remote Similarity | 0.6584 | NPC45389 |
Remote Similarity | 0.6584 | NPC283207 |
Remote Similarity | 0.6584 | NPC174122 |
Remote Similarity | 0.6583 | NPC298339 |
Remote Similarity | 0.658 | NPC473196 |
Remote Similarity | 0.6578 | NPC472406 |
Remote Similarity | 0.6578 | NPC58661 |
Remote Similarity | 0.6576 | NPC223873 |
Remote Similarity | 0.657 | NPC5374 |
Remote Similarity | 0.6569 | NPC254957 |
Remote Similarity | 0.6561 | NPC179170 |
Remote Similarity | 0.6561 | NPC25351 |
Remote Similarity | 0.6561 | NPC323443 |
Remote Similarity | 0.6561 | NPC180756 |
Remote Similarity | 0.6559 | NPC95526 |
Remote Similarity | 0.6557 | NPC207873 |
Remote Similarity | 0.6557 | NPC189908 |
Remote Similarity | 0.6557 | NPC158871 |
Remote Similarity | 0.6557 | NPC100573 |
Remote Similarity | 0.6555 | NPC202771 |
Remote Similarity | 0.6555 | NPC2173 |
Remote Similarity | 0.6555 | NPC119818 |
Remote Similarity | 0.6555 | NPC328700 |
Remote Similarity | 0.6552 | NPC283079 |
Remote Similarity | 0.655 | NPC138083 |
Remote Similarity | 0.6549 | NPC476220 |
Remote Similarity | 0.6549 | NPC160113 |
Remote Similarity | 0.6545 | NPC10051 |
Remote Similarity | 0.6545 | NPC299094 |
Remote Similarity | 0.6545 | NPC123153 |
Remote Similarity | 0.6543 | NPC470708 |
Remote Similarity | 0.6538 | NPC263337 |
Remote Similarity | 0.6536 | NPC64157 |
Remote Similarity | 0.6536 | NPC471316 |
Remote Similarity | 0.6536 | NPC278832 |
Remote Similarity | 0.6536 | NPC216149 |
Remote Similarity | 0.6536 | NPC307401 |
Remote Similarity | 0.6536 | NPC208170 |
Remote Similarity | 0.6535 | NPC234069 |
Remote Similarity | 0.6534 | NPC279596 |
Remote Similarity | 0.6533 | NPC149285 |
Remote Similarity | 0.6528 | NPC109238 |
Remote Similarity | 0.6524 | NPC472298 |
Remote Similarity | 0.6522 | NPC245522 |
Remote Similarity | 0.6522 | NPC114513 |
Remote Similarity | 0.652 | NPC204970 |
Remote Similarity | 0.652 | NPC196231 |
Remote Similarity | 0.6517 | NPC265793 |
Remote Similarity | 0.6517 | NPC276120 |
Remote Similarity | 0.6515 | NPC32064 |
Remote Similarity | 0.651 | NPC471396 |
Remote Similarity | 0.6509 | NPC246214 |
Remote Similarity | 0.6509 | NPC314596 |
Remote Similarity | 0.6509 | NPC308943 |
Remote Similarity | 0.6508 | NPC24232 |
Remote Similarity | 0.6508 | NPC38361 |
Remote Similarity | 0.6508 | NPC130015 |
Remote Similarity | 0.6505 | NPC198427 |
Remote Similarity | 0.6497 | NPC183103 |
Remote Similarity | 0.6497 | NPC329992 |
Remote Similarity | 0.6492 | NPC221992 |
Remote Similarity | 0.649 | NPC207239 |
Remote Similarity | 0.6486 | NPC122886 |
Remote Similarity | 0.6485 | NPC21425 |
Remote Similarity | 0.6482 | NPC327005 |
Remote Similarity | 0.648 | NPC106606 |
Remote Similarity | 0.648 | NPC53640 |
Remote Similarity | 0.6473 | NPC163867 |
Remote Similarity | 0.6467 | NPC469978 |
Remote Similarity | 0.6465 | NPC207721 |
Remote Similarity | 0.6464 | NPC62735 |
Remote Similarity | 0.6464 | NPC265181 |
Remote Similarity | 0.6462 | NPC80472 |
Remote Similarity | 0.6462 | NPC314946 |
Remote Similarity | 0.6461 | NPC470406 |
Remote Similarity | 0.6458 | NPC26353 |
Remote Similarity | 0.6457 | NPC59502 |
Remote Similarity | 0.6452 | NPC470019 |
Remote Similarity | 0.6452 | NPC55470 |
Remote Similarity | 0.6447 | NPC154922 |
Remote Similarity | 0.6444 | NPC194359 |
Remote Similarity | 0.6444 | NPC28641 |
Remote Similarity | 0.6443 | NPC35345 |
Remote Similarity | 0.6443 | NPC168409 |
Remote Similarity | 0.6443 | NPC231198 |
Remote Similarity | 0.6442 | NPC100863 |
Remote Similarity | 0.644 | NPC233776 |
Remote Similarity | 0.6437 | NPC141059 |
Remote Similarity | 0.6435 | NPC476258 |
Remote Similarity | 0.6435 | NPC304837 |
Remote Similarity | 0.6432 | NPC469642 |
Molecular Weight   | 396.24 |
ALogP   | -1.5288 |
MLogP   | 3.55 |
XLogP   | 3.451 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 6 |
TPSA   | 45.92 |
RO5 Violation   | 0 |