Drug ID:   | NPD3324 |
Drug Name:   | |
Molecular Formula:   | C19H18N2O |
Canonical SMILES:   | C#CCNCc1[nH]c2c(c1)cc(cc2)OCc1ccccc1 |
Standard InCHI:   | InChI=1S/C19H18N2O/c1-2-10-20-13-17-11-16-12-18(8-9-19(16)21-17)22-14-15-6-4-3-5-7-15/h1,3-9,11-12,20-21H,10,13-14H2 |
Standard InCHIKey:   | YFPNAYXYKXAKJC-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 | 0.887 | NPC176127 |
High Similarity | 0.8681 | NPC76748 |
High Similarity | 0.8634 | NPC92111 |
High Similarity | 0.8626 | NPC296527 |
High Similarity | 0.8564 | NPC176538 |
High Similarity | 0.8541 | NPC307963 |
Intermediate Similarity | 0.8466 | NPC329793 |
Intermediate Similarity | 0.8449 | NPC251090 |
Intermediate Similarity | 0.8429 | NPC162484 |
Intermediate Similarity | 0.8429 | NPC223427 |
Intermediate Similarity | 0.8306 | NPC84478 |
Intermediate Similarity | 0.8298 | NPC131017 |
Intermediate Similarity | 0.8223 | NPC208284 |
Intermediate Similarity | 0.8173 | NPC471304 |
Intermediate Similarity | 0.8168 | NPC72211 |
Intermediate Similarity | 0.8158 | NPC70259 |
Intermediate Similarity | 0.8141 | NPC266931 |
Intermediate Similarity | 0.8128 | NPC242928 |
Intermediate Similarity | 0.8122 | NPC201697 |
Intermediate Similarity | 0.8105 | NPC43787 |
Intermediate Similarity | 0.8105 | NPC205934 |
Intermediate Similarity | 0.8095 | NPC99666 |
Intermediate Similarity | 0.8088 | NPC280272 |
Intermediate Similarity | 0.8083 | NPC329747 |
Intermediate Similarity | 0.8083 | NPC315957 |
Intermediate Similarity | 0.8071 | NPC476465 |
Intermediate Similarity | 0.8041 | NPC232727 |
Intermediate Similarity | 0.802 | NPC193777 |
Intermediate Similarity | 0.801 | NPC285558 |
Intermediate Similarity | 0.8 | NPC48353 |
Intermediate Similarity | 0.8 | NPC94157 |
Intermediate Similarity | 0.8 | NPC135887 |
Intermediate Similarity | 0.8 | NPC474798 |
Intermediate Similarity | 0.8 | NPC199277 |
Intermediate Similarity | 0.799 | NPC249040 |
Intermediate Similarity | 0.799 | NPC121772 |
Intermediate Similarity | 0.7989 | NPC88363 |
Intermediate Similarity | 0.797 | NPC45190 |
Intermediate Similarity | 0.797 | NPC472111 |
Intermediate Similarity | 0.7969 | NPC13880 |
Intermediate Similarity | 0.796 | NPC478074 |
Intermediate Similarity | 0.7959 | NPC476138 |
Intermediate Similarity | 0.7959 | NPC245816 |
Intermediate Similarity | 0.7957 | NPC220765 |
Intermediate Similarity | 0.7949 | NPC267423 |
Intermediate Similarity | 0.7938 | NPC128823 |
Intermediate Similarity | 0.7935 | NPC184964 |
Intermediate Similarity | 0.7927 | NPC70956 |
Intermediate Similarity | 0.7927 | NPC243834 |
Intermediate Similarity | 0.7926 | NPC171171 |
Intermediate Similarity | 0.7914 | NPC204717 |
Intermediate Similarity | 0.7908 | NPC475085 |
Intermediate Similarity | 0.7908 | NPC475112 |
Intermediate Similarity | 0.7908 | NPC291535 |
Intermediate Similarity | 0.7902 | NPC472099 |
Intermediate Similarity | 0.79 | NPC167860 |
Intermediate Similarity | 0.79 | NPC123976 |
Intermediate Similarity | 0.7892 | NPC96321 |
Intermediate Similarity | 0.7879 | NPC476106 |
Intermediate Similarity | 0.7879 | NPC300156 |
Intermediate Similarity | 0.7872 | NPC314002 |
Intermediate Similarity | 0.7871 | NPC471080 |
Intermediate Similarity | 0.7871 | NPC469592 |
Intermediate Similarity | 0.7865 | NPC475190 |
Intermediate Similarity | 0.7857 | NPC476044 |
Intermediate Similarity | 0.7842 | NPC128751 |
Intermediate Similarity | 0.7842 | NPC246700 |
Intermediate Similarity | 0.7835 | NPC77555 |
Intermediate Similarity | 0.7833 | NPC470549 |
Intermediate Similarity | 0.7828 | NPC475070 |
Intermediate Similarity | 0.7822 | NPC316981 |
Intermediate Similarity | 0.7822 | NPC26679 |
Intermediate Similarity | 0.7816 | NPC132642 |
Intermediate Similarity | 0.7811 | NPC5145 |
Intermediate Similarity | 0.7806 | NPC19872 |
Intermediate Similarity | 0.7801 | NPC469497 |
Intermediate Similarity | 0.7801 | NPC106833 |
Intermediate Similarity | 0.78 | NPC475910 |
Intermediate Similarity | 0.7794 | NPC170114 |
Intermediate Similarity | 0.7783 | NPC476287 |
Intermediate Similarity | 0.7778 | NPC280799 |
Intermediate Similarity | 0.7762 | NPC157931 |
Intermediate Similarity | 0.7761 | NPC476116 |
Intermediate Similarity | 0.7739 | NPC470930 |
Intermediate Similarity | 0.7734 | NPC472098 |
Intermediate Similarity | 0.7718 | NPC469594 |
Intermediate Similarity | 0.7709 | NPC26850 |
Intermediate Similarity | 0.7707 | NPC152768 |
Intermediate Similarity | 0.7707 | NPC148183 |
Intermediate Similarity | 0.7681 | NPC213530 |
Intermediate Similarity | 0.7681 | NPC193267 |
Intermediate Similarity | 0.7676 | NPC474409 |
Intermediate Similarity | 0.7673 | NPC185782 |
Intermediate Similarity | 0.7673 | NPC473181 |
Intermediate Similarity | 0.7653 | NPC475253 |
Intermediate Similarity | 0.7644 | NPC477533 |
Intermediate Similarity | 0.7644 | NPC86078 |
Intermediate Similarity | 0.7642 | NPC252251 |
Intermediate Similarity | 0.764 | NPC26872 |
Intermediate Similarity | 0.7635 | NPC199667 |
Intermediate Similarity | 0.7635 | NPC11464 |
Intermediate Similarity | 0.7634 | NPC312872 |
Intermediate Similarity | 0.763 | NPC227908 |
Intermediate Similarity | 0.7624 | NPC82548 |
Intermediate Similarity | 0.7617 | NPC469554 |
Intermediate Similarity | 0.7608 | NPC310118 |
Intermediate Similarity | 0.7606 | NPC72980 |
Intermediate Similarity | 0.7604 | NPC66083 |
Intermediate Similarity | 0.76 | NPC476098 |
Intermediate Similarity | 0.7593 | NPC295228 |
Intermediate Similarity | 0.7585 | NPC305984 |
Intermediate Similarity | 0.7574 | NPC321428 |
Intermediate Similarity | 0.757 | NPC477531 |
Intermediate Similarity | 0.7563 | NPC156704 |
Intermediate Similarity | 0.7563 | NPC153042 |
Intermediate Similarity | 0.7561 | NPC473180 |
Intermediate Similarity | 0.7553 | NPC283152 |
Intermediate Similarity | 0.7551 | NPC276517 |
Intermediate Similarity | 0.7548 | NPC46561 |
Intermediate Similarity | 0.7548 | NPC303658 |
Intermediate Similarity | 0.7541 | NPC118511 |
Intermediate Similarity | 0.7535 | NPC474192 |
Intermediate Similarity | 0.7535 | NPC475720 |
Intermediate Similarity | 0.7526 | NPC206201 |
Intermediate Similarity | 0.7525 | NPC474145 |
Intermediate Similarity | 0.7525 | NPC475841 |
Intermediate Similarity | 0.7524 | NPC477532 |
Intermediate Similarity | 0.7523 | NPC209174 |
Intermediate Similarity | 0.7513 | NPC46580 |
Intermediate Similarity | 0.7512 | NPC110151 |
Intermediate Similarity | 0.7512 | NPC475774 |
Intermediate Similarity | 0.7512 | NPC478078 |
Intermediate Similarity | 0.7512 | NPC473185 |
Intermediate Similarity | 0.75 | NPC94943 |
Intermediate Similarity | 0.75 | NPC473189 |
Intermediate Similarity | 0.75 | NPC209769 |
Intermediate Similarity | 0.75 | NPC180504 |
Intermediate Similarity | 0.7488 | NPC270918 |
Intermediate Similarity | 0.7488 | NPC249583 |
Intermediate Similarity | 0.7477 | NPC311906 |
Intermediate Similarity | 0.7464 | NPC473041 |
Intermediate Similarity | 0.7462 | NPC326634 |
Intermediate Similarity | 0.7461 | NPC204385 |
Intermediate Similarity | 0.7454 | NPC101543 |
Intermediate Similarity | 0.7452 | NPC8022 |
Intermediate Similarity | 0.7452 | NPC470799 |
Intermediate Similarity | 0.745 | NPC234197 |
Intermediate Similarity | 0.7449 | NPC324149 |
Intermediate Similarity | 0.7448 | NPC190007 |
Intermediate Similarity | 0.7441 | NPC198503 |
Intermediate Similarity | 0.7441 | NPC60621 |
Intermediate Similarity | 0.744 | NPC477610 |
Intermediate Similarity | 0.7429 | NPC473179 |
Intermediate Similarity | 0.7427 | NPC187501 |
Intermediate Similarity | 0.7419 | NPC317430 |
Intermediate Similarity | 0.7418 | NPC21638 |
Intermediate Similarity | 0.7416 | NPC476041 |
Intermediate Similarity | 0.7416 | NPC304926 |
Intermediate Similarity | 0.7415 | NPC469589 |
Intermediate Similarity | 0.7411 | NPC79293 |
Intermediate Similarity | 0.7411 | NPC279401 |
Intermediate Similarity | 0.7402 | NPC4687 |
Intermediate Similarity | 0.74 | NPC18487 |
Intermediate Similarity | 0.7396 | NPC212535 |
Intermediate Similarity | 0.7395 | NPC314954 |
Intermediate Similarity | 0.7391 | NPC177404 |
Intermediate Similarity | 0.7385 | NPC39370 |
Intermediate Similarity | 0.7376 | NPC295898 |
Intermediate Similarity | 0.7373 | NPC473186 |
Intermediate Similarity | 0.7368 | NPC288349 |
Intermediate Similarity | 0.7368 | NPC469928 |
Intermediate Similarity | 0.7368 | NPC96890 |
Intermediate Similarity | 0.7363 | NPC315491 |
Intermediate Similarity | 0.7363 | NPC45459 |
Intermediate Similarity | 0.7363 | NPC11017 |
Intermediate Similarity | 0.7363 | NPC213308 |
Intermediate Similarity | 0.736 | NPC133140 |
Intermediate Similarity | 0.736 | NPC195268 |
Intermediate Similarity | 0.7358 | NPC284678 |
Intermediate Similarity | 0.7356 | NPC39500 |
Intermediate Similarity | 0.735 | NPC192315 |
Intermediate Similarity | 0.7346 | NPC292958 |
Intermediate Similarity | 0.7342 | NPC473540 |
Intermediate Similarity | 0.7342 | NPC478081 |
Intermediate Similarity | 0.7337 | NPC222018 |
Intermediate Similarity | 0.733 | NPC475816 |
Intermediate Similarity | 0.7323 | NPC84853 |
Intermediate Similarity | 0.7323 | NPC106937 |
Intermediate Similarity | 0.7318 | NPC6786 |
Intermediate Similarity | 0.7317 | NPC88008 |
Intermediate Similarity | 0.7315 | NPC471762 |
Intermediate Similarity | 0.7313 | NPC476167 |
Intermediate Similarity | 0.7311 | NPC323969 |
Intermediate Similarity | 0.7311 | NPC225279 |
Intermediate Similarity | 0.7308 | NPC308137 |
Intermediate Similarity | 0.7308 | NPC264176 |
Intermediate Similarity | 0.7308 | NPC310211 |
Intermediate Similarity | 0.73 | NPC267928 |
Intermediate Similarity | 0.7297 | NPC477066 |
Intermediate Similarity | 0.7296 | NPC32771 |
Molecular Weight   | 290.14 |
ALogP   | -0.1952 |
MLogP   | 3.22 |
XLogP   | 4.659 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 6 |
TPSA   | 37.05 |
RO5 Violation   | 0 |