Drug ID:   | NPD3932 |
Drug Name:   | |
Molecular Formula:   | C20H22ClN3O |
Canonical SMILES:   | CCN(Cc1ccc(cc1O)Nc1ccnc2c1ccc(c2)Cl)CC |
Standard InCHI:   | InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) |
Standard InCHIKey:   | QGFYFOHMBDMGBZ-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 | 0.7849 | NPC471178 |
Intermediate Similarity | 0.7801 | NPC96890 |
Intermediate Similarity | 0.7794 | NPC475070 |
Intermediate Similarity | 0.7767 | NPC477111 |
Intermediate Similarity | 0.7755 | NPC46580 |
Intermediate Similarity | 0.775 | NPC242209 |
Intermediate Similarity | 0.7744 | NPC94943 |
Intermediate Similarity | 0.7742 | NPC59779 |
Intermediate Similarity | 0.7742 | NPC124542 |
Intermediate Similarity | 0.7742 | NPC471177 |
Intermediate Similarity | 0.7717 | NPC476464 |
Intermediate Similarity | 0.7692 | NPC190007 |
Intermediate Similarity | 0.767 | NPC477113 |
Intermediate Similarity | 0.765 | NPC106937 |
Intermediate Similarity | 0.7644 | NPC474409 |
Intermediate Similarity | 0.7641 | NPC212535 |
Intermediate Similarity | 0.7614 | NPC171171 |
Intermediate Similarity | 0.76 | NPC324149 |
Intermediate Similarity | 0.76 | NPC99666 |
Intermediate Similarity | 0.7594 | NPC477110 |
Intermediate Similarity | 0.7573 | NPC200836 |
Intermediate Similarity | 0.7545 | NPC300114 |
Intermediate Similarity | 0.7536 | NPC285558 |
Intermediate Similarity | 0.7513 | NPC204717 |
Intermediate Similarity | 0.7513 | NPC97367 |
Intermediate Similarity | 0.7512 | NPC18348 |
Intermediate Similarity | 0.7487 | NPC72980 |
Intermediate Similarity | 0.7475 | NPC314002 |
Intermediate Similarity | 0.7462 | NPC220765 |
Intermediate Similarity | 0.7451 | NPC77555 |
Intermediate Similarity | 0.7441 | NPC5145 |
Intermediate Similarity | 0.7436 | NPC184964 |
Intermediate Similarity | 0.7427 | NPC121772 |
Intermediate Similarity | 0.7407 | NPC193267 |
Intermediate Similarity | 0.7407 | NPC213530 |
Intermediate Similarity | 0.7404 | NPC53144 |
Intermediate Similarity | 0.7402 | NPC472193 |
Intermediate Similarity | 0.7389 | NPC329541 |
Intermediate Similarity | 0.7378 | NPC177056 |
Intermediate Similarity | 0.7366 | NPC153042 |
Intermediate Similarity | 0.7366 | NPC243834 |
Intermediate Similarity | 0.7366 | NPC70956 |
Intermediate Similarity | 0.7358 | NPC11464 |
Intermediate Similarity | 0.7358 | NPC314940 |
Intermediate Similarity | 0.7358 | NPC473764 |
Intermediate Similarity | 0.7353 | NPC326634 |
Intermediate Similarity | 0.7349 | NPC183407 |
Intermediate Similarity | 0.7343 | NPC315957 |
Intermediate Similarity | 0.7317 | NPC13880 |
Intermediate Similarity | 0.7315 | NPC304926 |
Intermediate Similarity | 0.7315 | NPC476041 |
Intermediate Similarity | 0.7308 | NPC232727 |
Intermediate Similarity | 0.7306 | NPC162748 |
Intermediate Similarity | 0.7302 | NPC237740 |
Intermediate Similarity | 0.7295 | NPC476167 |
Intermediate Similarity | 0.7286 | NPC133306 |
Intermediate Similarity | 0.7286 | NPC470500 |
Intermediate Similarity | 0.7285 | NPC214980 |
Intermediate Similarity | 0.7282 | NPC259545 |
Intermediate Similarity | 0.7277 | NPC246700 |
Intermediate Similarity | 0.7277 | NPC167860 |
Intermediate Similarity | 0.7277 | NPC123976 |
Intermediate Similarity | 0.7273 | NPC291535 |
Intermediate Similarity | 0.7273 | NPC475112 |
Intermediate Similarity | 0.7273 | NPC475085 |
Intermediate Similarity | 0.726 | NPC310118 |
Intermediate Similarity | 0.726 | NPC329747 |
Intermediate Similarity | 0.7246 | NPC192315 |
Intermediate Similarity | 0.7237 | NPC477861 |
Intermediate Similarity | 0.7222 | NPC88363 |
Intermediate Similarity | 0.7222 | NPC232340 |
Intermediate Similarity | 0.7213 | NPC60553 |
Intermediate Similarity | 0.7209 | NPC128084 |
Intermediate Similarity | 0.7209 | NPC112206 |
Intermediate Similarity | 0.7209 | NPC202605 |
Intermediate Similarity | 0.7196 | NPC85273 |
Intermediate Similarity | 0.7192 | NPC32771 |
Intermediate Similarity | 0.7189 | NPC330009 |
Intermediate Similarity | 0.7183 | NPC475910 |
Intermediate Similarity | 0.7178 | NPC314573 |
Intermediate Similarity | 0.7177 | NPC249040 |
Intermediate Similarity | 0.7163 | NPC208284 |
Intermediate Similarity | 0.7157 | NPC95783 |
Intermediate Similarity | 0.715 | NPC159319 |
Intermediate Similarity | 0.715 | NPC473057 |
Intermediate Similarity | 0.7143 | NPC470549 |
Intermediate Similarity | 0.7135 | NPC25899 |
Intermediate Similarity | 0.7135 | NPC131718 |
Intermediate Similarity | 0.7123 | NPC173080 |
Intermediate Similarity | 0.7123 | NPC264285 |
Intermediate Similarity | 0.7116 | NPC309845 |
Intermediate Similarity | 0.7115 | NPC156704 |
Intermediate Similarity | 0.711 | NPC170114 |
Intermediate Similarity | 0.7109 | NPC211813 |
Intermediate Similarity | 0.7108 | NPC472289 |
Intermediate Similarity | 0.7108 | NPC128751 |
Intermediate Similarity | 0.7107 | NPC471294 |
Intermediate Similarity | 0.7098 | NPC110151 |
Intermediate Similarity | 0.7097 | NPC477610 |
Intermediate Similarity | 0.7073 | NPC469497 |
Intermediate Similarity | 0.7073 | NPC106833 |
Intermediate Similarity | 0.707 | NPC476116 |
Intermediate Similarity | 0.707 | NPC80596 |
Intermediate Similarity | 0.707 | NPC174672 |
Intermediate Similarity | 0.7067 | NPC70259 |
Intermediate Similarity | 0.7062 | NPC32028 |
Intermediate Similarity | 0.7056 | NPC193777 |
Intermediate Similarity | 0.7056 | NPC252590 |
Intermediate Similarity | 0.7054 | NPC103687 |
Intermediate Similarity | 0.7054 | NPC132631 |
Intermediate Similarity | 0.7053 | NPC307963 |
Intermediate Similarity | 0.7051 | NPC316981 |
Intermediate Similarity | 0.705 | NPC42979 |
Intermediate Similarity | 0.7042 | NPC36229 |
Intermediate Similarity | 0.7042 | NPC476581 |
Intermediate Similarity | 0.7042 | NPC16452 |
Intermediate Similarity | 0.704 | NPC130570 |
Intermediate Similarity | 0.7039 | NPC92111 |
Intermediate Similarity | 0.7035 | NPC150048 |
Intermediate Similarity | 0.7035 | NPC203754 |
Intermediate Similarity | 0.7035 | NPC224764 |
Intermediate Similarity | 0.7034 | NPC56271 |
Intermediate Similarity | 0.7033 | NPC474188 |
Intermediate Similarity | 0.7031 | NPC26850 |
Intermediate Similarity | 0.7023 | NPC470931 |
Intermediate Similarity | 0.7022 | NPC473185 |
Intermediate Similarity | 0.7022 | NPC6215 |
Intermediate Similarity | 0.7019 | NPC43787 |
Intermediate Similarity | 0.7019 | NPC205934 |
Intermediate Similarity | 0.7018 | NPC266931 |
Intermediate Similarity | 0.7018 | NPC162530 |
Intermediate Similarity | 0.7015 | NPC478032 |
Intermediate Similarity | 0.7014 | NPC176538 |
Intermediate Similarity | 0.701 | NPC47298 |
Intermediate Similarity | 0.701 | NPC315214 |
Intermediate Similarity | 0.701 | NPC48192 |
Intermediate Similarity | 0.7009 | NPC476106 |
Intermediate Similarity | 0.7005 | NPC164664 |
Intermediate Similarity | 0.7 | NPC184225 |
Intermediate Similarity | 0.7 | NPC72211 |
Intermediate Similarity | 0.7 | NPC469727 |
Remote Similarity | 0.6995 | NPC471312 |
Remote Similarity | 0.699 | NPC76748 |
Remote Similarity | 0.699 | NPC108469 |
Remote Similarity | 0.6986 | NPC194967 |
Remote Similarity | 0.6986 | NPC251090 |
Remote Similarity | 0.698 | NPC144114 |
Remote Similarity | 0.6974 | NPC102423 |
Remote Similarity | 0.6972 | NPC48353 |
Remote Similarity | 0.6968 | NPC477609 |
Remote Similarity | 0.6955 | NPC469928 |
Remote Similarity | 0.6954 | NPC63751 |
Remote Similarity | 0.6951 | NPC60621 |
Remote Similarity | 0.6948 | NPC470678 |
Remote Similarity | 0.6946 | NPC48938 |
Remote Similarity | 0.6943 | NPC129721 |
Remote Similarity | 0.6942 | NPC296527 |
Remote Similarity | 0.6941 | NPC469592 |
Remote Similarity | 0.6941 | NPC478074 |
Remote Similarity | 0.6941 | NPC471080 |
Remote Similarity | 0.6935 | NPC313791 |
Remote Similarity | 0.6935 | NPC208060 |
Remote Similarity | 0.6934 | NPC19872 |
Remote Similarity | 0.6934 | NPC315491 |
Remote Similarity | 0.6934 | NPC45459 |
Remote Similarity | 0.6934 | NPC213308 |
Remote Similarity | 0.693 | NPC476121 |
Remote Similarity | 0.693 | NPC476124 |
Remote Similarity | 0.6927 | NPC23294 |
Remote Similarity | 0.6923 | NPC177404 |
Remote Similarity | 0.692 | NPC16352 |
Remote Similarity | 0.6919 | NPC315348 |
Remote Similarity | 0.6919 | NPC306376 |
Remote Similarity | 0.6919 | NPC32002 |
Remote Similarity | 0.6916 | NPC477607 |
Remote Similarity | 0.6916 | NPC477608 |
Remote Similarity | 0.6916 | NPC475774 |
Remote Similarity | 0.6915 | NPC283152 |
Remote Similarity | 0.6912 | NPC174758 |
Remote Similarity | 0.6912 | NPC62069 |
Remote Similarity | 0.6912 | NPC84478 |
Remote Similarity | 0.6907 | NPC84508 |
Remote Similarity | 0.6905 | NPC222018 |
Remote Similarity | 0.6903 | NPC60006 |
Remote Similarity | 0.6903 | NPC2497 |
Remote Similarity | 0.6903 | NPC24370 |
Remote Similarity | 0.6903 | NPC319232 |
Remote Similarity | 0.6902 | NPC251722 |
Remote Similarity | 0.6902 | NPC314102 |
Remote Similarity | 0.6901 | NPC476044 |
Remote Similarity | 0.6901 | NPC31930 |
Remote Similarity | 0.6901 | NPC267423 |
Remote Similarity | 0.69 | NPC329688 |
Remote Similarity | 0.69 | NPC189812 |
Remote Similarity | 0.6898 | NPC183777 |
Remote Similarity | 0.6895 | NPC294620 |
Remote Similarity | 0.6887 | NPC287437 |
Remote Similarity | 0.6884 | NPC264166 |
Remote Similarity | 0.6884 | NPC274291 |
Remote Similarity | 0.6884 | NPC165349 |
Molecular Weight   | 355.15 |
ALogP   | 0.5938 |
MLogP   | 3.11 |
XLogP   | 4.03 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 10 |
TPSA   | 48.39 |
RO5 Violation   | 0 |