Drug ID:   | NPD2921 |
Drug Name:   | |
Molecular Formula:   | C18H20N2O3 |
Canonical SMILES:   | CCOC(=O)c1ncc2c(c1C)c1c(cccc1[nH]2)OC(C)C |
Standard InCHI:   | InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3 |
Standard InCHIKey:   | VMDUABMKBUKKPG-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 |
---|---|---|
High Similarity | 0.9213 | NPC260434 |
High Similarity | 0.8848 | NPC122436 |
High Similarity | 0.8821 | NPC118940 |
High Similarity | 0.8756 | NPC60621 |
High Similarity | 0.8553 | NPC148889 |
High Similarity | 0.8551 | NPC123839 |
High Similarity | 0.8546 | NPC101350 |
High Similarity | 0.8502 | NPC235685 |
Intermediate Similarity | 0.8475 | NPC258048 |
Intermediate Similarity | 0.8458 | NPC266249 |
Intermediate Similarity | 0.8414 | NPC182222 |
Intermediate Similarity | 0.8394 | NPC477979 |
Intermediate Similarity | 0.8375 | NPC152620 |
Intermediate Similarity | 0.8356 | NPC148183 |
Intermediate Similarity | 0.8356 | NPC152768 |
Intermediate Similarity | 0.8354 | NPC53534 |
Intermediate Similarity | 0.8349 | NPC476287 |
Intermediate Similarity | 0.8318 | NPC312645 |
Intermediate Similarity | 0.8263 | NPC232727 |
Intermediate Similarity | 0.8255 | NPC63971 |
Intermediate Similarity | 0.8255 | NPC91868 |
Intermediate Similarity | 0.8216 | NPC19872 |
Intermediate Similarity | 0.8182 | NPC89508 |
Intermediate Similarity | 0.8182 | NPC15801 |
Intermediate Similarity | 0.8148 | NPC132539 |
Intermediate Similarity | 0.8143 | NPC165964 |
Intermediate Similarity | 0.8136 | NPC26679 |
Intermediate Similarity | 0.8108 | NPC36405 |
Intermediate Similarity | 0.8089 | NPC310118 |
Intermediate Similarity | 0.8087 | NPC196718 |
Intermediate Similarity | 0.8047 | NPC176538 |
Intermediate Similarity | 0.8045 | NPC167860 |
Intermediate Similarity | 0.8045 | NPC123976 |
Intermediate Similarity | 0.8035 | NPC194740 |
Intermediate Similarity | 0.8018 | NPC245816 |
Intermediate Similarity | 0.8018 | NPC476138 |
Intermediate Similarity | 0.8018 | NPC165599 |
Intermediate Similarity | 0.8009 | NPC102593 |
Intermediate Similarity | 0.8 | NPC185782 |
Intermediate Similarity | 0.8 | NPC174672 |
Intermediate Similarity | 0.7991 | NPC4687 |
Intermediate Similarity | 0.7991 | NPC110151 |
Intermediate Similarity | 0.7982 | NPC21638 |
Intermediate Similarity | 0.7965 | NPC323969 |
Intermediate Similarity | 0.7931 | NPC469554 |
Intermediate Similarity | 0.793 | NPC198503 |
Intermediate Similarity | 0.792 | NPC213530 |
Intermediate Similarity | 0.792 | NPC193267 |
Intermediate Similarity | 0.7911 | NPC169402 |
Intermediate Similarity | 0.7911 | NPC305984 |
Intermediate Similarity | 0.7909 | NPC244741 |
Intermediate Similarity | 0.7909 | NPC321428 |
Intermediate Similarity | 0.7902 | NPC116238 |
Intermediate Similarity | 0.79 | NPC285558 |
Intermediate Similarity | 0.789 | NPC57398 |
Intermediate Similarity | 0.7885 | NPC472099 |
Intermediate Similarity | 0.786 | NPC229893 |
Intermediate Similarity | 0.7851 | NPC280799 |
Intermediate Similarity | 0.7848 | NPC87413 |
Intermediate Similarity | 0.7838 | NPC174758 |
Intermediate Similarity | 0.7828 | NPC249583 |
Intermediate Similarity | 0.7824 | NPC141454 |
Intermediate Similarity | 0.7824 | NPC78609 |
Intermediate Similarity | 0.7824 | NPC267928 |
Intermediate Similarity | 0.7812 | NPC308137 |
Intermediate Similarity | 0.7812 | NPC310211 |
Intermediate Similarity | 0.7802 | NPC314954 |
Intermediate Similarity | 0.7798 | NPC121772 |
Intermediate Similarity | 0.7797 | NPC184680 |
Intermediate Similarity | 0.7797 | NPC473041 |
Intermediate Similarity | 0.7797 | NPC303658 |
Intermediate Similarity | 0.7793 | NPC287208 |
Intermediate Similarity | 0.7788 | NPC470799 |
Intermediate Similarity | 0.7788 | NPC8022 |
Intermediate Similarity | 0.7783 | NPC300156 |
Intermediate Similarity | 0.7778 | NPC13880 |
Intermediate Similarity | 0.7778 | NPC234078 |
Intermediate Similarity | 0.7778 | NPC221100 |
Intermediate Similarity | 0.7778 | NPC39500 |
Intermediate Similarity | 0.7764 | NPC470785 |
Intermediate Similarity | 0.7763 | NPC208084 |
Intermediate Similarity | 0.7737 | NPC473800 |
Intermediate Similarity | 0.7735 | NPC474688 |
Intermediate Similarity | 0.7733 | NPC264176 |
Intermediate Similarity | 0.7729 | NPC174760 |
Intermediate Similarity | 0.7729 | NPC150239 |
Intermediate Similarity | 0.7725 | NPC284678 |
Intermediate Similarity | 0.7723 | NPC5145 |
Intermediate Similarity | 0.7722 | NPC472061 |
Intermediate Similarity | 0.7719 | NPC46561 |
Intermediate Similarity | 0.7718 | NPC178858 |
Intermediate Similarity | 0.7716 | NPC319232 |
Intermediate Similarity | 0.7716 | NPC24370 |
Intermediate Similarity | 0.7712 | NPC39370 |
Intermediate Similarity | 0.7709 | NPC170114 |
Intermediate Similarity | 0.7702 | NPC101543 |
Intermediate Similarity | 0.7702 | NPC473186 |
Intermediate Similarity | 0.7695 | NPC26543 |
Intermediate Similarity | 0.7689 | NPC470784 |
Intermediate Similarity | 0.7675 | NPC27041 |
Intermediate Similarity | 0.7665 | NPC470549 |
Intermediate Similarity | 0.7662 | NPC144452 |
Intermediate Similarity | 0.766 | NPC267853 |
Intermediate Similarity | 0.7655 | NPC472098 |
Intermediate Similarity | 0.765 | NPC471762 |
Intermediate Similarity | 0.7642 | NPC96321 |
Intermediate Similarity | 0.7642 | NPC184408 |
Intermediate Similarity | 0.7642 | NPC247803 |
Intermediate Similarity | 0.7634 | NPC82548 |
Intermediate Similarity | 0.7634 | NPC39679 |
Intermediate Similarity | 0.7632 | NPC274982 |
Intermediate Similarity | 0.7629 | NPC322482 |
Intermediate Similarity | 0.7627 | NPC244897 |
Intermediate Similarity | 0.7627 | NPC207686 |
Intermediate Similarity | 0.7623 | NPC45190 |
Intermediate Similarity | 0.7613 | NPC476098 |
Intermediate Similarity | 0.7611 | NPC82370 |
Intermediate Similarity | 0.7611 | NPC146418 |
Intermediate Similarity | 0.7611 | NPC187501 |
Intermediate Similarity | 0.7607 | NPC478078 |
Intermediate Similarity | 0.7605 | NPC57453 |
Intermediate Similarity | 0.7598 | NPC472285 |
Intermediate Similarity | 0.7595 | NPC323752 |
Intermediate Similarity | 0.7591 | NPC123395 |
Intermediate Similarity | 0.7565 | NPC264285 |
Intermediate Similarity | 0.7563 | NPC316411 |
Intermediate Similarity | 0.7562 | NPC316224 |
Intermediate Similarity | 0.7557 | NPC315957 |
Intermediate Similarity | 0.7555 | NPC3207 |
Intermediate Similarity | 0.755 | NPC74619 |
Intermediate Similarity | 0.7546 | NPC76748 |
Intermediate Similarity | 0.7545 | NPC67288 |
Intermediate Similarity | 0.7544 | NPC469592 |
Intermediate Similarity | 0.7544 | NPC471080 |
Intermediate Similarity | 0.754 | NPC315634 |
Intermediate Similarity | 0.754 | NPC100734 |
Intermediate Similarity | 0.754 | NPC88923 |
Intermediate Similarity | 0.7532 | NPC192712 |
Intermediate Similarity | 0.7532 | NPC288987 |
Intermediate Similarity | 0.7532 | NPC74360 |
Intermediate Similarity | 0.7532 | NPC168209 |
Intermediate Similarity | 0.7531 | NPC477549 |
Intermediate Similarity | 0.7523 | NPC307963 |
Intermediate Similarity | 0.7522 | NPC472070 |
Intermediate Similarity | 0.7521 | NPC295452 |
Intermediate Similarity | 0.7521 | NPC473105 |
Intermediate Similarity | 0.7521 | NPC171393 |
Intermediate Similarity | 0.7521 | NPC179287 |
Intermediate Similarity | 0.7512 | NPC92111 |
Intermediate Similarity | 0.7512 | NPC138370 |
Intermediate Similarity | 0.7511 | NPC216612 |
Intermediate Similarity | 0.7511 | NPC270918 |
Intermediate Similarity | 0.7511 | NPC315062 |
Intermediate Similarity | 0.75 | NPC66777 |
Intermediate Similarity | 0.75 | NPC296527 |
Intermediate Similarity | 0.75 | NPC472435 |
Intermediate Similarity | 0.75 | NPC6786 |
Intermediate Similarity | 0.75 | NPC274640 |
Intermediate Similarity | 0.75 | NPC225279 |
Intermediate Similarity | 0.75 | NPC470500 |
Intermediate Similarity | 0.749 | NPC97902 |
Intermediate Similarity | 0.7489 | NPC11464 |
Intermediate Similarity | 0.7489 | NPC470018 |
Intermediate Similarity | 0.7488 | NPC62749 |
Intermediate Similarity | 0.748 | NPC284685 |
Intermediate Similarity | 0.7479 | NPC99891 |
Intermediate Similarity | 0.7479 | NPC475844 |
Intermediate Similarity | 0.7477 | NPC213308 |
Intermediate Similarity | 0.7477 | NPC315491 |
Intermediate Similarity | 0.7477 | NPC45459 |
Intermediate Similarity | 0.7467 | NPC238457 |
Intermediate Similarity | 0.7466 | NPC72211 |
Intermediate Similarity | 0.7466 | NPC306376 |
Intermediate Similarity | 0.7459 | NPC81939 |
Intermediate Similarity | 0.7458 | NPC157931 |
Intermediate Similarity | 0.7457 | NPC292958 |
Intermediate Similarity | 0.7456 | NPC208284 |
Intermediate Similarity | 0.7455 | NPC251090 |
Intermediate Similarity | 0.7448 | NPC141053 |
Intermediate Similarity | 0.7443 | NPC198673 |
Intermediate Similarity | 0.7436 | NPC175150 |
Intermediate Similarity | 0.7436 | NPC243633 |
Intermediate Similarity | 0.7436 | NPC16352 |
Intermediate Similarity | 0.7434 | NPC193238 |
Intermediate Similarity | 0.7434 | NPC183777 |
Intermediate Similarity | 0.7433 | NPC196449 |
Intermediate Similarity | 0.7433 | NPC314222 |
Intermediate Similarity | 0.7429 | NPC475666 |
Intermediate Similarity | 0.7427 | NPC240384 |
Intermediate Similarity | 0.7426 | NPC311906 |
Intermediate Similarity | 0.7424 | NPC318299 |
Intermediate Similarity | 0.7418 | NPC469896 |
Intermediate Similarity | 0.7414 | NPC469594 |
Intermediate Similarity | 0.7412 | NPC471304 |
Intermediate Similarity | 0.741 | NPC472436 |
Intermediate Similarity | 0.7406 | NPC474192 |
Intermediate Similarity | 0.7406 | NPC49547 |
Intermediate Similarity | 0.7406 | NPC475720 |
Intermediate Similarity | 0.7403 | NPC322064 |
Intermediate Similarity | 0.7398 | NPC161801 |
Molecular Weight   | 312.15 |
ALogP   | 0.3813 |
MLogP   | 2.89 |
XLogP   | 3.18 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 9 |
TPSA   | 64.21 |
RO5 Violation   | 0 |