Drug ID:   | NPD2121 |
Drug Name:   | |
Molecular Formula:   | C16H20N2O2 |
Canonical SMILES:   | O=C(c1c[nH]c2c1cccc2)OCCN1CCCCC1 |
Standard InCHI:   | InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2 |
Standard InCHIKey:   | YGKPIROTKVQCCU-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 | 0.9282 | NPC138370 |
High Similarity | 0.8964 | NPC123839 |
High Similarity | 0.886 | NPC266249 |
High Similarity | 0.8804 | NPC278434 |
High Similarity | 0.8696 | NPC282103 |
High Similarity | 0.866 | NPC82053 |
High Similarity | 0.8586 | NPC118940 |
Intermediate Similarity | 0.8408 | NPC477979 |
Intermediate Similarity | 0.8299 | NPC67288 |
Intermediate Similarity | 0.8276 | NPC36405 |
Intermediate Similarity | 0.822 | NPC154339 |
Intermediate Similarity | 0.8163 | NPC103361 |
Intermediate Similarity | 0.8155 | NPC74360 |
Intermediate Similarity | 0.8144 | NPC135950 |
Intermediate Similarity | 0.8135 | NPC55493 |
Intermediate Similarity | 0.8132 | NPC42372 |
Intermediate Similarity | 0.8122 | NPC214428 |
Intermediate Similarity | 0.8112 | NPC474916 |
Intermediate Similarity | 0.8093 | NPC267343 |
Intermediate Similarity | 0.8053 | NPC284678 |
Intermediate Similarity | 0.805 | NPC132539 |
Intermediate Similarity | 0.8031 | NPC83111 |
Intermediate Similarity | 0.8028 | NPC260434 |
Intermediate Similarity | 0.8 | NPC182222 |
Intermediate Similarity | 0.8 | NPC229893 |
Intermediate Similarity | 0.7979 | NPC145885 |
Intermediate Similarity | 0.7979 | NPC14113 |
Intermediate Similarity | 0.7979 | NPC111275 |
Intermediate Similarity | 0.7979 | NPC84827 |
Intermediate Similarity | 0.7968 | NPC293216 |
Intermediate Similarity | 0.7947 | NPC71037 |
Intermediate Similarity | 0.7921 | NPC277350 |
Intermediate Similarity | 0.7917 | NPC280290 |
Intermediate Similarity | 0.7907 | NPC196718 |
Intermediate Similarity | 0.79 | NPC471944 |
Intermediate Similarity | 0.7889 | NPC241024 |
Intermediate Similarity | 0.7885 | NPC312645 |
Intermediate Similarity | 0.7885 | NPC472285 |
Intermediate Similarity | 0.7884 | NPC284775 |
Intermediate Similarity | 0.7882 | NPC243850 |
Intermediate Similarity | 0.7876 | NPC160381 |
Intermediate Similarity | 0.7868 | NPC19692 |
Intermediate Similarity | 0.7868 | NPC220151 |
Intermediate Similarity | 0.7865 | NPC477003 |
Intermediate Similarity | 0.786 | NPC315062 |
Intermediate Similarity | 0.7843 | NPC171787 |
Intermediate Similarity | 0.7831 | NPC84347 |
Intermediate Similarity | 0.7828 | NPC245916 |
Intermediate Similarity | 0.7824 | NPC102593 |
Intermediate Similarity | 0.7816 | NPC82370 |
Intermediate Similarity | 0.7812 | NPC102755 |
Intermediate Similarity | 0.7804 | NPC192712 |
Intermediate Similarity | 0.78 | NPC123395 |
Intermediate Similarity | 0.7795 | NPC196251 |
Intermediate Similarity | 0.7795 | NPC102338 |
Intermediate Similarity | 0.7795 | NPC111602 |
Intermediate Similarity | 0.7795 | NPC63199 |
Intermediate Similarity | 0.7794 | NPC183777 |
Intermediate Similarity | 0.7784 | NPC102423 |
Intermediate Similarity | 0.7778 | NPC219087 |
Intermediate Similarity | 0.7778 | NPC110500 |
Intermediate Similarity | 0.7778 | NPC267853 |
Intermediate Similarity | 0.7778 | NPC149155 |
Intermediate Similarity | 0.7778 | NPC203468 |
Intermediate Similarity | 0.7778 | NPC202812 |
Intermediate Similarity | 0.7772 | NPC476874 |
Intermediate Similarity | 0.7772 | NPC131718 |
Intermediate Similarity | 0.7766 | NPC249614 |
Intermediate Similarity | 0.776 | NPC470677 |
Intermediate Similarity | 0.7755 | NPC469489 |
Intermediate Similarity | 0.7754 | NPC78020 |
Intermediate Similarity | 0.7752 | NPC316411 |
Intermediate Similarity | 0.7749 | NPC213468 |
Intermediate Similarity | 0.7749 | NPC126709 |
Intermediate Similarity | 0.7749 | NPC248041 |
Intermediate Similarity | 0.7749 | NPC283219 |
Intermediate Similarity | 0.7746 | NPC122436 |
Intermediate Similarity | 0.7742 | NPC244897 |
Intermediate Similarity | 0.774 | NPC89508 |
Intermediate Similarity | 0.7739 | NPC79356 |
Intermediate Similarity | 0.7739 | NPC472293 |
Intermediate Similarity | 0.7739 | NPC102592 |
Intermediate Similarity | 0.7738 | NPC148889 |
Intermediate Similarity | 0.7737 | NPC267885 |
Intermediate Similarity | 0.7727 | NPC81802 |
Intermediate Similarity | 0.7727 | NPC247735 |
Intermediate Similarity | 0.7727 | NPC472210 |
Intermediate Similarity | 0.7727 | NPC101350 |
Intermediate Similarity | 0.7727 | NPC269886 |
Intermediate Similarity | 0.7727 | NPC472295 |
Intermediate Similarity | 0.7716 | NPC476460 |
Intermediate Similarity | 0.7711 | NPC472297 |
Intermediate Similarity | 0.7711 | NPC472296 |
Intermediate Similarity | 0.7708 | NPC469896 |
Intermediate Similarity | 0.7692 | NPC235684 |
Intermediate Similarity | 0.7692 | NPC315555 |
Intermediate Similarity | 0.7692 | NPC62749 |
Intermediate Similarity | 0.7685 | NPC57398 |
Intermediate Similarity | 0.7682 | NPC15801 |
Intermediate Similarity | 0.7682 | NPC235685 |
Intermediate Similarity | 0.7677 | NPC472292 |
Intermediate Similarity | 0.7668 | NPC191415 |
Intermediate Similarity | 0.7665 | NPC329858 |
Intermediate Similarity | 0.7665 | NPC314333 |
Intermediate Similarity | 0.7662 | NPC131887 |
Intermediate Similarity | 0.7656 | NPC234078 |
Intermediate Similarity | 0.7656 | NPC55772 |
Intermediate Similarity | 0.7656 | NPC221100 |
Intermediate Similarity | 0.7653 | NPC2395 |
Intermediate Similarity | 0.765 | NPC109922 |
Intermediate Similarity | 0.7647 | NPC98715 |
Intermediate Similarity | 0.7638 | NPC88315 |
Intermediate Similarity | 0.7638 | NPC326422 |
Intermediate Similarity | 0.7634 | NPC242116 |
Intermediate Similarity | 0.7632 | NPC313791 |
Intermediate Similarity | 0.763 | NPC27041 |
Intermediate Similarity | 0.7629 | NPC48938 |
Intermediate Similarity | 0.7629 | NPC469358 |
Intermediate Similarity | 0.7624 | NPC81535 |
Intermediate Similarity | 0.7614 | NPC321708 |
Intermediate Similarity | 0.7608 | NPC318299 |
Intermediate Similarity | 0.7606 | NPC114637 |
Intermediate Similarity | 0.7606 | NPC276657 |
Intermediate Similarity | 0.7598 | NPC193761 |
Intermediate Similarity | 0.7594 | NPC311276 |
Intermediate Similarity | 0.7593 | NPC24370 |
Intermediate Similarity | 0.7593 | NPC319232 |
Intermediate Similarity | 0.759 | NPC207851 |
Intermediate Similarity | 0.759 | NPC110158 |
Intermediate Similarity | 0.7586 | NPC213308 |
Intermediate Similarity | 0.7586 | NPC315491 |
Intermediate Similarity | 0.7586 | NPC45459 |
Intermediate Similarity | 0.7583 | NPC152768 |
Intermediate Similarity | 0.7583 | NPC148183 |
Intermediate Similarity | 0.7583 | NPC471192 |
Intermediate Similarity | 0.7577 | NPC275292 |
Intermediate Similarity | 0.7577 | NPC243381 |
Intermediate Similarity | 0.7571 | NPC472291 |
Intermediate Similarity | 0.7571 | NPC317752 |
Intermediate Similarity | 0.7571 | NPC229348 |
Intermediate Similarity | 0.757 | NPC60621 |
Intermediate Similarity | 0.7568 | NPC469762 |
Intermediate Similarity | 0.7562 | NPC472116 |
Intermediate Similarity | 0.7561 | NPC165599 |
Intermediate Similarity | 0.756 | NPC72956 |
Intermediate Similarity | 0.755 | NPC198673 |
Intermediate Similarity | 0.755 | NPC304203 |
Intermediate Similarity | 0.7549 | NPC300183 |
Intermediate Similarity | 0.7548 | NPC478158 |
Intermediate Similarity | 0.7546 | NPC235885 |
Intermediate Similarity | 0.7539 | NPC191310 |
Intermediate Similarity | 0.7537 | NPC74413 |
Intermediate Similarity | 0.7536 | NPC244741 |
Intermediate Similarity | 0.7536 | NPC46225 |
Intermediate Similarity | 0.7536 | NPC478157 |
Intermediate Similarity | 0.7536 | NPC225821 |
Intermediate Similarity | 0.7536 | NPC193238 |
Intermediate Similarity | 0.7525 | NPC141454 |
Intermediate Similarity | 0.7525 | NPC221873 |
Intermediate Similarity | 0.7525 | NPC90229 |
Intermediate Similarity | 0.7524 | NPC6865 |
Intermediate Similarity | 0.7524 | NPC153980 |
Intermediate Similarity | 0.7524 | NPC327592 |
Intermediate Similarity | 0.7523 | NPC472099 |
Intermediate Similarity | 0.7523 | NPC240384 |
Intermediate Similarity | 0.7523 | NPC104712 |
Intermediate Similarity | 0.7514 | NPC469785 |
Intermediate Similarity | 0.7513 | NPC194040 |
Intermediate Similarity | 0.7512 | NPC309845 |
Intermediate Similarity | 0.7512 | NPC281049 |
Intermediate Similarity | 0.7512 | NPC474121 |
Intermediate Similarity | 0.7512 | NPC474116 |
Intermediate Similarity | 0.7512 | NPC157828 |
Intermediate Similarity | 0.7512 | NPC195239 |
Intermediate Similarity | 0.7512 | NPC162730 |
Intermediate Similarity | 0.75 | NPC254240 |
Intermediate Similarity | 0.75 | NPC19872 |
Intermediate Similarity | 0.75 | NPC128265 |
Intermediate Similarity | 0.75 | NPC127677 |
Intermediate Similarity | 0.75 | NPC49547 |
Intermediate Similarity | 0.75 | NPC107287 |
Intermediate Similarity | 0.75 | NPC228835 |
Intermediate Similarity | 0.75 | NPC199851 |
Intermediate Similarity | 0.75 | NPC258062 |
Intermediate Similarity | 0.75 | NPC294909 |
Intermediate Similarity | 0.75 | NPC312870 |
Intermediate Similarity | 0.7488 | NPC168911 |
Intermediate Similarity | 0.7488 | NPC317373 |
Intermediate Similarity | 0.7477 | NPC477549 |
Intermediate Similarity | 0.7475 | NPC11445 |
Intermediate Similarity | 0.7474 | NPC233050 |
Intermediate Similarity | 0.7474 | NPC276540 |
Intermediate Similarity | 0.7466 | NPC323752 |
Intermediate Similarity | 0.7462 | NPC133003 |
Intermediate Similarity | 0.7453 | NPC474412 |
Intermediate Similarity | 0.7451 | NPC293917 |
Intermediate Similarity | 0.745 | NPC92111 |
Intermediate Similarity | 0.7442 | NPC323969 |
Intermediate Similarity | 0.7441 | NPC471193 |
Intermediate Similarity | 0.7441 | NPC471194 |
Molecular Weight   | 272.15 |
ALogP   | -1.3159 |
MLogP   | 2.78 |
XLogP   | 3.154 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 5 |
TPSA   | 45.33 |
RO5 Violation   | 0 |