Drug ID:   | NPD1306 |
Drug Name:   | |
Molecular Formula:   | C14H16N2O |
Canonical SMILES:   | O=c1ccc2c([nH]1)ccc(c2)N1CCCCC1 |
Standard InCHI:   | InChI=1S/C14H16N2O/c17-14-7-4-11-10-12(5-6-13(11)15-14)16-8-2-1-3-9-16/h4-7,10H,1-3,8-9H2,(H,15,17) |
Standard InCHIKey:   | CRKAFKVYTPNDMM-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 | 0.7721 | NPC130251 |
Intermediate Similarity | 0.7559 | NPC279385 |
Intermediate Similarity | 0.7559 | NPC179605 |
Intermediate Similarity | 0.7521 | NPC291610 |
Intermediate Similarity | 0.75 | NPC103292 |
Intermediate Similarity | 0.7481 | NPC162417 |
Intermediate Similarity | 0.7481 | NPC316104 |
Intermediate Similarity | 0.748 | NPC291962 |
Intermediate Similarity | 0.748 | NPC177684 |
Intermediate Similarity | 0.7442 | NPC268534 |
Intermediate Similarity | 0.7422 | NPC112373 |
Intermediate Similarity | 0.7422 | NPC258531 |
Intermediate Similarity | 0.7422 | NPC161956 |
Intermediate Similarity | 0.741 | NPC301760 |
Intermediate Similarity | 0.741 | NPC471164 |
Intermediate Similarity | 0.7364 | NPC257490 |
Intermediate Similarity | 0.7305 | NPC469537 |
Intermediate Similarity | 0.7295 | NPC302790 |
Intermediate Similarity | 0.726 | NPC117032 |
Intermediate Similarity | 0.7231 | NPC475915 |
Intermediate Similarity | 0.7218 | NPC250476 |
Intermediate Similarity | 0.7213 | NPC79618 |
Intermediate Similarity | 0.7203 | NPC75496 |
Intermediate Similarity | 0.7188 | NPC313449 |
Intermediate Similarity | 0.7172 | NPC109787 |
Intermediate Similarity | 0.7163 | NPC2823 |
Intermediate Similarity | 0.7163 | NPC22082 |
Intermediate Similarity | 0.7163 | NPC186284 |
Intermediate Similarity | 0.7143 | NPC17497 |
Intermediate Similarity | 0.7143 | NPC305602 |
Intermediate Similarity | 0.7143 | NPC469560 |
Intermediate Similarity | 0.7132 | NPC231382 |
Intermediate Similarity | 0.7123 | NPC473329 |
Intermediate Similarity | 0.7121 | NPC254698 |
Intermediate Similarity | 0.705 | NPC300299 |
Intermediate Similarity | 0.7 | NPC471123 |
Intermediate Similarity | 0.7 | NPC326792 |
Remote Similarity | 0.6963 | NPC322433 |
Remote Similarity | 0.6963 | NPC252794 |
Remote Similarity | 0.6959 | NPC243756 |
Remote Similarity | 0.6959 | NPC154602 |
Remote Similarity | 0.6957 | NPC207428 |
Remote Similarity | 0.6947 | NPC226143 |
Remote Similarity | 0.6935 | NPC434 |
Remote Similarity | 0.6935 | NPC20322 |
Remote Similarity | 0.6917 | NPC39818 |
Remote Similarity | 0.6901 | NPC83214 |
Remote Similarity | 0.6897 | NPC136002 |
Remote Similarity | 0.6894 | NPC316582 |
Remote Similarity | 0.6875 | NPC238499 |
Remote Similarity | 0.6875 | NPC296163 |
Remote Similarity | 0.6875 | NPC57051 |
Remote Similarity | 0.6875 | NPC187036 |
Remote Similarity | 0.687 | NPC228515 |
Remote Similarity | 0.6861 | NPC209389 |
Remote Similarity | 0.6835 | NPC53044 |
Remote Similarity | 0.6835 | NPC476689 |
Remote Similarity | 0.6835 | NPC476685 |
Remote Similarity | 0.6835 | NPC476687 |
Remote Similarity | 0.6829 | NPC275467 |
Remote Similarity | 0.6815 | NPC192533 |
Remote Similarity | 0.6812 | NPC194562 |
Remote Similarity | 0.6803 | NPC470440 |
Remote Similarity | 0.6794 | NPC192209 |
Remote Similarity | 0.6769 | NPC288232 |
Remote Similarity | 0.6746 | NPC164802 |
Remote Similarity | 0.6744 | NPC314141 |
Remote Similarity | 0.6736 | NPC207554 |
Remote Similarity | 0.6718 | NPC313673 |
Remote Similarity | 0.6712 | NPC308197 |
Remote Similarity | 0.6695 | NPC108800 |
Remote Similarity | 0.6691 | NPC187231 |
Remote Similarity | 0.669 | NPC471574 |
Remote Similarity | 0.6689 | NPC285381 |
Remote Similarity | 0.6689 | NPC122106 |
Remote Similarity | 0.6688 | NPC279527 |
Remote Similarity | 0.6688 | NPC214960 |
Remote Similarity | 0.6667 | NPC113056 |
Remote Similarity | 0.6667 | NPC138293 |
Remote Similarity | 0.6667 | NPC229477 |
Remote Similarity | 0.6667 | NPC172170 |
Remote Similarity | 0.6645 | NPC295021 |
Remote Similarity | 0.6644 | NPC478186 |
Remote Similarity | 0.6637 | NPC134825 |
Remote Similarity | 0.6623 | NPC222029 |
Remote Similarity | 0.6612 | NPC472258 |
Remote Similarity | 0.6599 | NPC277157 |
Remote Similarity | 0.6583 | NPC256452 |
Remote Similarity | 0.6581 | NPC293487 |
Remote Similarity | 0.6581 | NPC276085 |
Remote Similarity | 0.6577 | NPC264589 |
Remote Similarity | 0.6575 | NPC470301 |
Remote Similarity | 0.6571 | NPC472245 |
Remote Similarity | 0.6561 | NPC478184 |
Remote Similarity | 0.6561 | NPC478182 |
Remote Similarity | 0.6558 | NPC469536 |
Remote Similarity | 0.6552 | NPC262295 |
Remote Similarity | 0.6547 | NPC145754 |
Remote Similarity | 0.6541 | NPC63047 |
Remote Similarity | 0.6541 | NPC475248 |
Remote Similarity | 0.6528 | NPC267508 |
Remote Similarity | 0.6528 | NPC325599 |
Remote Similarity | 0.6525 | NPC78154 |
Remote Similarity | 0.6516 | NPC123241 |
Remote Similarity | 0.6516 | NPC61013 |
Remote Similarity | 0.6507 | NPC315051 |
Remote Similarity | 0.6503 | NPC253476 |
Remote Similarity | 0.6496 | NPC111233 |
Remote Similarity | 0.6493 | NPC264580 |
Remote Similarity | 0.649 | NPC242000 |
Remote Similarity | 0.648 | NPC474430 |
Remote Similarity | 0.6479 | NPC40364 |
Remote Similarity | 0.6478 | NPC182131 |
Remote Similarity | 0.6474 | NPC36495 |
Remote Similarity | 0.6474 | NPC193410 |
Remote Similarity | 0.6466 | NPC258046 |
Remote Similarity | 0.6463 | NPC43477 |
Remote Similarity | 0.6458 | NPC173295 |
Remote Similarity | 0.6457 | NPC473498 |
Remote Similarity | 0.6452 | NPC84317 |
Remote Similarity | 0.6446 | NPC329430 |
Remote Similarity | 0.6441 | NPC173991 |
Remote Similarity | 0.6435 | NPC169016 |
Remote Similarity | 0.6433 | NPC248117 |
Remote Similarity | 0.6433 | NPC309531 |
Remote Similarity | 0.6433 | NPC472102 |
Remote Similarity | 0.6433 | NPC68650 |
Remote Similarity | 0.6429 | NPC478079 |
Remote Similarity | 0.6429 | NPC281094 |
Remote Similarity | 0.6418 | NPC31651 |
Remote Similarity | 0.6417 | NPC473661 |
Remote Similarity | 0.6405 | NPC66936 |
Remote Similarity | 0.6403 | NPC472244 |
Remote Similarity | 0.6403 | NPC470343 |
Remote Similarity | 0.6392 | NPC478185 |
Remote Similarity | 0.6392 | NPC293458 |
Remote Similarity | 0.6392 | NPC469741 |
Remote Similarity | 0.6392 | NPC176983 |
Remote Similarity | 0.6389 | NPC313352 |
Remote Similarity | 0.6387 | NPC191444 |
Remote Similarity | 0.6383 | NPC150863 |
Remote Similarity | 0.6377 | NPC283130 |
Remote Similarity | 0.6377 | NPC328683 |
Remote Similarity | 0.6375 | NPC478183 |
Remote Similarity | 0.637 | NPC122553 |
Remote Similarity | 0.6369 | NPC154478 |
Remote Similarity | 0.6358 | NPC324445 |
Remote Similarity | 0.6351 | NPC88097 |
Remote Similarity | 0.6338 | NPC473417 |
Remote Similarity | 0.6338 | NPC314431 |
Remote Similarity | 0.6338 | NPC280807 |
Remote Similarity | 0.6336 | NPC275410 |
Remote Similarity | 0.6331 | NPC473615 |
Remote Similarity | 0.6312 | NPC476950 |
Remote Similarity | 0.631 | NPC21429 |
Remote Similarity | 0.6303 | NPC176858 |
Remote Similarity | 0.6301 | NPC198988 |
Remote Similarity | 0.6299 | NPC38262 |
Remote Similarity | 0.6299 | NPC475763 |
Remote Similarity | 0.6296 | NPC472118 |
Remote Similarity | 0.6296 | NPC32534 |
Remote Similarity | 0.6294 | NPC229484 |
Remote Similarity | 0.6294 | NPC126458 |
Remote Similarity | 0.6289 | NPC282339 |
Remote Similarity | 0.6289 | NPC99632 |
Remote Similarity | 0.6289 | NPC472117 |
Remote Similarity | 0.6284 | NPC242933 |
Remote Similarity | 0.6276 | NPC184437 |
Remote Similarity | 0.6268 | NPC328590 |
Remote Similarity | 0.6265 | NPC475094 |
Remote Similarity | 0.6259 | NPC287358 |
Remote Similarity | 0.6258 | NPC292265 |
Remote Similarity | 0.6257 | NPC292675 |
Remote Similarity | 0.625 | NPC22079 |
Remote Similarity | 0.625 | NPC473418 |
Remote Similarity | 0.625 | NPC470205 |
Remote Similarity | 0.625 | NPC282398 |
Remote Similarity | 0.625 | NPC313362 |
Remote Similarity | 0.6242 | NPC29285 |
Remote Similarity | 0.6242 | NPC63370 |
Remote Similarity | 0.6242 | NPC36836 |
Remote Similarity | 0.6235 | NPC223595 |
Remote Similarity | 0.6235 | NPC224970 |
Remote Similarity | 0.6235 | NPC167724 |
Remote Similarity | 0.623 | NPC474974 |
Remote Similarity | 0.6228 | NPC286994 |
Remote Similarity | 0.6226 | NPC320064 |
Remote Similarity | 0.6226 | NPC27904 |
Remote Similarity | 0.6225 | NPC130797 |
Remote Similarity | 0.6224 | NPC9856 |
Remote Similarity | 0.622 | NPC242269 |
Remote Similarity | 0.622 | NPC161861 |
Remote Similarity | 0.6218 | NPC30445 |
Remote Similarity | 0.6216 | NPC301874 |
Remote Similarity | 0.6209 | NPC212799 |
Remote Similarity | 0.6207 | NPC104070 |
Remote Similarity | 0.6205 | NPC14849 |
Remote Similarity | 0.6203 | NPC113946 |
Remote Similarity | 0.6203 | NPC104345 |
Remote Similarity | 0.62 | NPC472241 |
Molecular Weight   | 228.13 |
ALogP   | -1.1013 |
MLogP   | 2.67 |
XLogP   | 2.427 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 1 |
TPSA   | 32.34 |
RO5 Violation   | 0 |