Drug ID:   | NPD4987 |
Drug Name:   | |
Molecular Formula:   | C22H23N3O2 |
Canonical SMILES:   | COC(=O)c1c2C3CN(C)CCN3c3c(Cn2c2c1cccc2)cccc3 |
Standard InCHI:   | InChI=1S/C22H23N3O2/c1-23-11-12-24-17-9-5-3-7-15(17)13-25-18-10-6-4-8-16(18)20(22(26)27-2)21(25)19(24)14-23/h3-10,19H,11-14H2,1-2H3 |
Standard InCHIKey:   | WPGUWABWNUSPMW-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 | 0.8324 | NPC282103 |
Intermediate Similarity | 0.8316 | NPC472116 |
Intermediate Similarity | 0.8245 | NPC329858 |
Intermediate Similarity | 0.8242 | NPC84347 |
Intermediate Similarity | 0.8229 | NPC474916 |
Intermediate Similarity | 0.8197 | NPC234987 |
Intermediate Similarity | 0.8173 | NPC243850 |
Intermediate Similarity | 0.8172 | NPC472119 |
Intermediate Similarity | 0.8148 | NPC314333 |
Intermediate Similarity | 0.8125 | NPC245916 |
Intermediate Similarity | 0.8122 | NPC314855 |
Intermediate Similarity | 0.8122 | NPC313345 |
Intermediate Similarity | 0.8122 | NPC315638 |
Intermediate Similarity | 0.8122 | NPC313796 |
Intermediate Similarity | 0.8105 | NPC138370 |
Intermediate Similarity | 0.8081 | NPC315545 |
Intermediate Similarity | 0.8081 | NPC314297 |
Intermediate Similarity | 0.8021 | NPC243058 |
Intermediate Similarity | 0.7989 | NPC90415 |
Intermediate Similarity | 0.797 | NPC472098 |
Intermediate Similarity | 0.7969 | NPC55493 |
Intermediate Similarity | 0.7968 | NPC113626 |
Intermediate Similarity | 0.796 | NPC314834 |
Intermediate Similarity | 0.7951 | NPC96321 |
Intermediate Similarity | 0.795 | NPC266249 |
Intermediate Similarity | 0.7935 | NPC191310 |
Intermediate Similarity | 0.7926 | NPC143533 |
Intermediate Similarity | 0.7906 | NPC196251 |
Intermediate Similarity | 0.7906 | NPC111602 |
Intermediate Similarity | 0.7906 | NPC63199 |
Intermediate Similarity | 0.7906 | NPC102338 |
Intermediate Similarity | 0.7895 | NPC160381 |
Intermediate Similarity | 0.7889 | NPC314648 |
Intermediate Similarity | 0.7889 | NPC132539 |
Intermediate Similarity | 0.7887 | NPC220151 |
Intermediate Similarity | 0.7887 | NPC19692 |
Intermediate Similarity | 0.7884 | NPC203635 |
Intermediate Similarity | 0.7871 | NPC123839 |
Intermediate Similarity | 0.7864 | NPC473041 |
Intermediate Similarity | 0.7828 | NPC471944 |
Intermediate Similarity | 0.782 | NPC478078 |
Intermediate Similarity | 0.7811 | NPC53344 |
Intermediate Similarity | 0.7807 | NPC219848 |
Intermediate Similarity | 0.7801 | NPC66210 |
Intermediate Similarity | 0.7789 | NPC57398 |
Intermediate Similarity | 0.7789 | NPC162730 |
Intermediate Similarity | 0.7789 | NPC258480 |
Intermediate Similarity | 0.7788 | NPC472099 |
Intermediate Similarity | 0.7767 | NPC469928 |
Intermediate Similarity | 0.7766 | NPC256268 |
Intermediate Similarity | 0.776 | NPC472323 |
Intermediate Similarity | 0.7744 | NPC269886 |
Intermediate Similarity | 0.7744 | NPC472295 |
Intermediate Similarity | 0.7744 | NPC247735 |
Intermediate Similarity | 0.7744 | NPC81802 |
Intermediate Similarity | 0.7744 | NPC472210 |
Intermediate Similarity | 0.7727 | NPC81535 |
Intermediate Similarity | 0.7727 | NPC241024 |
Intermediate Similarity | 0.7725 | NPC15840 |
Intermediate Similarity | 0.7718 | NPC477979 |
Intermediate Similarity | 0.7713 | NPC14325 |
Intermediate Similarity | 0.7713 | NPC28848 |
Intermediate Similarity | 0.7707 | NPC118940 |
Intermediate Similarity | 0.7707 | NPC264176 |
Intermediate Similarity | 0.77 | NPC474116 |
Intermediate Similarity | 0.7696 | NPC471304 |
Intermediate Similarity | 0.7681 | NPC330009 |
Intermediate Similarity | 0.7681 | NPC152768 |
Intermediate Similarity | 0.7681 | NPC148183 |
Intermediate Similarity | 0.7656 | NPC472107 |
Intermediate Similarity | 0.7656 | NPC79062 |
Intermediate Similarity | 0.7641 | NPC472097 |
Intermediate Similarity | 0.7617 | NPC194040 |
Intermediate Similarity | 0.76 | NPC254240 |
Intermediate Similarity | 0.76 | NPC128265 |
Intermediate Similarity | 0.76 | NPC199851 |
Intermediate Similarity | 0.76 | NPC294909 |
Intermediate Similarity | 0.76 | NPC312870 |
Intermediate Similarity | 0.7588 | NPC67288 |
Intermediate Similarity | 0.7586 | NPC82053 |
Intermediate Similarity | 0.7586 | NPC238457 |
Intermediate Similarity | 0.7577 | NPC278434 |
Intermediate Similarity | 0.757 | NPC157931 |
Intermediate Similarity | 0.7565 | NPC133003 |
Intermediate Similarity | 0.756 | NPC312645 |
Intermediate Similarity | 0.7558 | NPC329631 |
Intermediate Similarity | 0.7552 | NPC159125 |
Intermediate Similarity | 0.7539 | NPC469896 |
Intermediate Similarity | 0.7538 | NPC175474 |
Intermediate Similarity | 0.7535 | NPC311906 |
Intermediate Similarity | 0.7535 | NPC471762 |
Intermediate Similarity | 0.7525 | NPC57994 |
Intermediate Similarity | 0.7525 | NPC289299 |
Intermediate Similarity | 0.7512 | NPC475720 |
Intermediate Similarity | 0.7512 | NPC474192 |
Intermediate Similarity | 0.7512 | NPC36405 |
Intermediate Similarity | 0.7512 | NPC214428 |
Intermediate Similarity | 0.75 | NPC89508 |
Intermediate Similarity | 0.75 | NPC255229 |
Intermediate Similarity | 0.75 | NPC249614 |
Intermediate Similarity | 0.75 | NPC102008 |
Intermediate Similarity | 0.75 | NPC81229 |
Intermediate Similarity | 0.7487 | NPC79356 |
Intermediate Similarity | 0.7487 | NPC102592 |
Intermediate Similarity | 0.7475 | NPC198673 |
Intermediate Similarity | 0.7474 | NPC134586 |
Intermediate Similarity | 0.7463 | NPC123395 |
Intermediate Similarity | 0.7463 | NPC477065 |
Intermediate Similarity | 0.7461 | NPC472104 |
Intermediate Similarity | 0.7454 | NPC66777 |
Intermediate Similarity | 0.7453 | NPC323969 |
Intermediate Similarity | 0.7452 | NPC318299 |
Intermediate Similarity | 0.7451 | NPC327592 |
Intermediate Similarity | 0.745 | NPC141454 |
Intermediate Similarity | 0.7436 | NPC478077 |
Intermediate Similarity | 0.7436 | NPC311858 |
Intermediate Similarity | 0.7435 | NPC211997 |
Intermediate Similarity | 0.743 | NPC229893 |
Intermediate Similarity | 0.7424 | NPC472292 |
Intermediate Similarity | 0.7424 | NPC472113 |
Intermediate Similarity | 0.7416 | NPC317752 |
Intermediate Similarity | 0.7415 | NPC317373 |
Intermediate Similarity | 0.7415 | NPC277350 |
Intermediate Similarity | 0.7413 | NPC52557 |
Intermediate Similarity | 0.7413 | NPC168911 |
Intermediate Similarity | 0.7412 | NPC329982 |
Intermediate Similarity | 0.7411 | NPC472112 |
Intermediate Similarity | 0.7402 | NPC165599 |
Intermediate Similarity | 0.74 | NPC472293 |
Intermediate Similarity | 0.7387 | NPC192306 |
Intermediate Similarity | 0.7385 | NPC260434 |
Intermediate Similarity | 0.7368 | NPC244856 |
Intermediate Similarity | 0.7366 | NPC194881 |
Intermediate Similarity | 0.735 | NPC474121 |
Intermediate Similarity | 0.735 | NPC135950 |
Intermediate Similarity | 0.7349 | NPC122436 |
Intermediate Similarity | 0.7347 | NPC141612 |
Intermediate Similarity | 0.7347 | NPC17273 |
Intermediate Similarity | 0.7347 | NPC135601 |
Intermediate Similarity | 0.7342 | NPC101350 |
Intermediate Similarity | 0.7333 | NPC221100 |
Intermediate Similarity | 0.7333 | NPC234078 |
Intermediate Similarity | 0.7333 | NPC236424 |
Intermediate Similarity | 0.7333 | NPC306644 |
Intermediate Similarity | 0.733 | NPC475841 |
Intermediate Similarity | 0.733 | NPC303225 |
Intermediate Similarity | 0.733 | NPC469938 |
Intermediate Similarity | 0.733 | NPC300156 |
Intermediate Similarity | 0.733 | NPC474145 |
Intermediate Similarity | 0.733 | NPC471191 |
Intermediate Similarity | 0.7327 | NPC257851 |
Intermediate Similarity | 0.7327 | NPC239954 |
Intermediate Similarity | 0.7324 | NPC74360 |
Intermediate Similarity | 0.7318 | NPC473105 |
Intermediate Similarity | 0.7315 | NPC21638 |
Intermediate Similarity | 0.7309 | NPC475816 |
Intermediate Similarity | 0.7306 | NPC219336 |
Intermediate Similarity | 0.7299 | NPC274842 |
Intermediate Similarity | 0.7297 | NPC235685 |
Intermediate Similarity | 0.7295 | NPC244741 |
Intermediate Similarity | 0.7295 | NPC4687 |
Intermediate Similarity | 0.7294 | NPC33949 |
Intermediate Similarity | 0.7291 | NPC103361 |
Intermediate Similarity | 0.7291 | NPC472296 |
Intermediate Similarity | 0.7291 | NPC472297 |
Intermediate Similarity | 0.7286 | NPC129909 |
Intermediate Similarity | 0.7282 | NPC289086 |
Intermediate Similarity | 0.7282 | NPC470205 |
Intermediate Similarity | 0.7281 | NPC473506 |
Intermediate Similarity | 0.7277 | NPC477066 |
Intermediate Similarity | 0.7273 | NPC478083 |
Intermediate Similarity | 0.7273 | NPC44354 |
Intermediate Similarity | 0.7269 | NPC76565 |
Intermediate Similarity | 0.7268 | NPC328318 |
Intermediate Similarity | 0.7268 | NPC73994 |
Intermediate Similarity | 0.7268 | NPC295898 |
Intermediate Similarity | 0.7268 | NPC328596 |
Intermediate Similarity | 0.726 | NPC39679 |
Intermediate Similarity | 0.7259 | NPC62749 |
Intermediate Similarity | 0.7257 | NPC81939 |
Intermediate Similarity | 0.7256 | NPC60621 |
Intermediate Similarity | 0.7255 | NPC195461 |
Intermediate Similarity | 0.7255 | NPC249150 |
Intermediate Similarity | 0.7255 | NPC329747 |
Intermediate Similarity | 0.7255 | NPC49196 |
Intermediate Similarity | 0.7255 | NPC81654 |
Intermediate Similarity | 0.7255 | NPC79129 |
Intermediate Similarity | 0.7255 | NPC313985 |
Intermediate Similarity | 0.7254 | NPC183662 |
Intermediate Similarity | 0.7254 | NPC217372 |
Intermediate Similarity | 0.7254 | NPC15573 |
Intermediate Similarity | 0.7249 | NPC114637 |
Intermediate Similarity | 0.7248 | NPC87152 |
Intermediate Similarity | 0.7248 | NPC475600 |
Intermediate Similarity | 0.7248 | NPC476110 |
Intermediate Similarity | 0.7248 | NPC475631 |
Intermediate Similarity | 0.7245 | NPC46895 |
Intermediate Similarity | 0.7245 | NPC470003 |
Intermediate Similarity | 0.7245 | NPC21429 |
Intermediate Similarity | 0.7244 | NPC478082 |
TTD   | DIB000871 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 361.18 |
ALogP   | 0.1491 |
MLogP   | 3.33 |
XLogP   | 3.876 |
HDA   | 5 |
HBD   | 0 |
Rotatable Bonds   | 4 |
TPSA   | 37.71 |
RO5 Violation   | 0 |