Drug ID:   | NPD4985 |
Drug Name:   | |
Molecular Formula:   | C22H23N3 |
Canonical SMILES:   | C1CCN(CC1)c1ccc(cc1)c1cc2ccccc2c2=NCCn12 |
Standard InCHI:   | InChI=1S/C22H23N3/c1-4-13-24(14-5-1)19-10-8-17(9-11-19)21-16-18-6-2-3-7-20(18)22-23-12-15-25(21)22/h2-3,6-11,16H,1,4-5,12-15H2 |
Standard InCHIKey:   | JWLMZPFWIGTJPP-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 | 0.8667 | NPC288232 |
Intermediate Similarity | 0.8226 | NPC192209 |
Intermediate Similarity | 0.8197 | NPC296163 |
Intermediate Similarity | 0.8049 | NPC187036 |
Intermediate Similarity | 0.7656 | NPC313449 |
Intermediate Similarity | 0.7642 | NPC164802 |
Intermediate Similarity | 0.763 | NPC9856 |
Intermediate Similarity | 0.7583 | NPC291610 |
Intermediate Similarity | 0.7557 | NPC475915 |
Intermediate Similarity | 0.7328 | NPC264580 |
Intermediate Similarity | 0.7222 | NPC302790 |
Intermediate Similarity | 0.7143 | NPC53044 |
Intermediate Similarity | 0.7095 | NPC469735 |
Intermediate Similarity | 0.7077 | NPC314141 |
Intermediate Similarity | 0.7075 | NPC20144 |
Intermediate Similarity | 0.7047 | NPC469740 |
Intermediate Similarity | 0.7042 | NPC184437 |
Intermediate Similarity | 0.7008 | NPC434 |
Remote Similarity | 0.6993 | NPC300299 |
Remote Similarity | 0.6978 | NPC476950 |
Remote Similarity | 0.6966 | NPC251722 |
Remote Similarity | 0.6966 | NPC314102 |
Remote Similarity | 0.6901 | NPC282398 |
Remote Similarity | 0.6871 | NPC2823 |
Remote Similarity | 0.6867 | NPC469525 |
Remote Similarity | 0.6857 | NPC478079 |
Remote Similarity | 0.6853 | NPC101165 |
Remote Similarity | 0.6839 | NPC94167 |
Remote Similarity | 0.6839 | NPC172937 |
Remote Similarity | 0.6833 | NPC470926 |
Remote Similarity | 0.6812 | NPC283130 |
Remote Similarity | 0.6812 | NPC328683 |
Remote Similarity | 0.6786 | NPC252794 |
Remote Similarity | 0.6757 | NPC471574 |
Remote Similarity | 0.6757 | NPC88097 |
Remote Similarity | 0.6755 | NPC204141 |
Remote Similarity | 0.6753 | NPC117032 |
Remote Similarity | 0.6744 | NPC79618 |
Remote Similarity | 0.6735 | NPC83214 |
Remote Similarity | 0.6721 | NPC322040 |
Remote Similarity | 0.6714 | NPC122718 |
Remote Similarity | 0.6712 | NPC198988 |
Remote Similarity | 0.6689 | NPC169433 |
Remote Similarity | 0.6688 | NPC33421 |
Remote Similarity | 0.6688 | NPC206592 |
Remote Similarity | 0.6667 | NPC321617 |
Remote Similarity | 0.6646 | NPC475990 |
Remote Similarity | 0.6642 | NPC54102 |
Remote Similarity | 0.6642 | NPC143603 |
Remote Similarity | 0.6642 | NPC162689 |
Remote Similarity | 0.6623 | NPC136002 |
Remote Similarity | 0.6614 | NPC239854 |
Remote Similarity | 0.6585 | NPC7067 |
Remote Similarity | 0.6577 | NPC207554 |
Remote Similarity | 0.6569 | NPC81561 |
Remote Similarity | 0.6562 | NPC474430 |
Remote Similarity | 0.6554 | NPC325252 |
Remote Similarity | 0.6547 | NPC215519 |
Remote Similarity | 0.6543 | NPC300631 |
Remote Similarity | 0.6533 | NPC104483 |
Remote Similarity | 0.6532 | NPC329430 |
Remote Similarity | 0.6528 | NPC473417 |
Remote Similarity | 0.6528 | NPC226662 |
Remote Similarity | 0.6522 | NPC91958 |
Remote Similarity | 0.6519 | NPC51054 |
Remote Similarity | 0.651 | NPC125746 |
Remote Similarity | 0.6496 | NPC148140 |
Remote Similarity | 0.649 | NPC59084 |
Remote Similarity | 0.649 | NPC2949 |
Remote Similarity | 0.6486 | NPC325599 |
Remote Similarity | 0.6479 | NPC476322 |
Remote Similarity | 0.6475 | NPC191444 |
Remote Similarity | 0.6474 | NPC40070 |
Remote Similarity | 0.6471 | NPC21429 |
Remote Similarity | 0.6467 | NPC243162 |
Remote Similarity | 0.6467 | NPC130251 |
Remote Similarity | 0.6456 | NPC476219 |
Remote Similarity | 0.6452 | NPC21605 |
Remote Similarity | 0.6449 | NPC240136 |
Remote Similarity | 0.6449 | NPC471402 |
Remote Similarity | 0.6449 | NPC297486 |
Remote Similarity | 0.6447 | NPC63157 |
Remote Similarity | 0.6447 | NPC473868 |
Remote Similarity | 0.6441 | NPC104070 |
Remote Similarity | 0.6438 | NPC206819 |
Remote Similarity | 0.6438 | NPC22079 |
Remote Similarity | 0.6438 | NPC56765 |
Remote Similarity | 0.6438 | NPC6436 |
Remote Similarity | 0.6438 | NPC207428 |
Remote Similarity | 0.6438 | NPC318065 |
Remote Similarity | 0.6438 | NPC221786 |
Remote Similarity | 0.6438 | NPC474880 |
Remote Similarity | 0.6408 | NPC46358 |
Remote Similarity | 0.6403 | NPC226143 |
Remote Similarity | 0.6398 | NPC122141 |
Remote Similarity | 0.6398 | NPC229173 |
Remote Similarity | 0.6393 | NPC176858 |
Remote Similarity | 0.6392 | NPC295021 |
Remote Similarity | 0.6389 | NPC145754 |
Remote Similarity | 0.6385 | NPC469974 |
Remote Similarity | 0.6383 | NPC48564 |
Remote Similarity | 0.6383 | NPC265605 |
Remote Similarity | 0.6383 | NPC182570 |
Remote Similarity | 0.638 | NPC2165 |
Remote Similarity | 0.638 | NPC195507 |
Remote Similarity | 0.6377 | NPC476566 |
Remote Similarity | 0.637 | NPC476131 |
Remote Similarity | 0.6364 | NPC116519 |
Remote Similarity | 0.6358 | NPC88970 |
Remote Similarity | 0.6358 | NPC470203 |
Remote Similarity | 0.6358 | NPC225018 |
Remote Similarity | 0.6352 | NPC476297 |
Remote Similarity | 0.6351 | NPC313352 |
Remote Similarity | 0.6341 | NPC476160 |
Remote Similarity | 0.6338 | NPC329825 |
Remote Similarity | 0.6333 | NPC218268 |
Remote Similarity | 0.6327 | NPC476685 |
Remote Similarity | 0.6327 | NPC69914 |
Remote Similarity | 0.6327 | NPC476689 |
Remote Similarity | 0.6327 | NPC476687 |
Remote Similarity | 0.6323 | NPC86288 |
Remote Similarity | 0.6323 | NPC470440 |
Remote Similarity | 0.6319 | NPC478182 |
Remote Similarity | 0.6319 | NPC469541 |
Remote Similarity | 0.6316 | NPC186284 |
Remote Similarity | 0.6316 | NPC316811 |
Remote Similarity | 0.6316 | NPC32002 |
Remote Similarity | 0.6316 | NPC22082 |
Remote Similarity | 0.6316 | NPC315348 |
Remote Similarity | 0.6312 | NPC257490 |
Remote Similarity | 0.6304 | NPC313673 |
Remote Similarity | 0.6296 | NPC470204 |
Remote Similarity | 0.6296 | NPC215584 |
Remote Similarity | 0.6296 | NPC81229 |
Remote Similarity | 0.6296 | NPC44773 |
Remote Similarity | 0.6296 | NPC255229 |
Remote Similarity | 0.6291 | NPC150259 |
Remote Similarity | 0.6289 | NPC471132 |
Remote Similarity | 0.6289 | NPC325903 |
Remote Similarity | 0.6284 | NPC471322 |
Remote Similarity | 0.6282 | NPC478186 |
Remote Similarity | 0.6282 | NPC143872 |
Remote Similarity | 0.628 | NPC471130 |
Remote Similarity | 0.6275 | NPC115611 |
Remote Similarity | 0.6273 | NPC104345 |
Remote Similarity | 0.627 | NPC108339 |
Remote Similarity | 0.6258 | NPC476231 |
Remote Similarity | 0.6258 | NPC194881 |
Remote Similarity | 0.6242 | NPC109787 |
Remote Similarity | 0.6242 | NPC470111 |
Remote Similarity | 0.6242 | NPC114209 |
Remote Similarity | 0.624 | NPC108800 |
Remote Similarity | 0.6235 | NPC293487 |
Remote Similarity | 0.6232 | NPC143156 |
Remote Similarity | 0.6226 | NPC470233 |
Remote Similarity | 0.622 | NPC247987 |
Remote Similarity | 0.622 | NPC90723 |
Remote Similarity | 0.6212 | NPC474695 |
Remote Similarity | 0.6209 | NPC301760 |
Remote Similarity | 0.6188 | NPC281094 |
Remote Similarity | 0.6187 | NPC147957 |
Remote Similarity | 0.6184 | NPC469560 |
Remote Similarity | 0.6181 | NPC290094 |
Remote Similarity | 0.6178 | NPC63545 |
Remote Similarity | 0.6174 | NPC179365 |
Remote Similarity | 0.6174 | NPC475450 |
Remote Similarity | 0.617 | NPC291962 |
Remote Similarity | 0.617 | NPC177684 |
Remote Similarity | 0.6169 | NPC477155 |
Remote Similarity | 0.6169 | NPC284635 |
Remote Similarity | 0.6169 | NPC238499 |
Remote Similarity | 0.6168 | NPC194411 |
Remote Similarity | 0.6168 | NPC474897 |
Remote Similarity | 0.6164 | NPC469949 |
Remote Similarity | 0.6164 | NPC66936 |
Remote Similarity | 0.6164 | NPC250361 |
Remote Similarity | 0.6159 | NPC471123 |
Remote Similarity | 0.6154 | NPC317054 |
Remote Similarity | 0.6148 | NPC258046 |
Remote Similarity | 0.6145 | NPC478183 |
Remote Similarity | 0.6139 | NPC469811 |
Remote Similarity | 0.6139 | NPC179787 |
Remote Similarity | 0.6139 | NPC201380 |
Remote Similarity | 0.6138 | NPC27740 |
Remote Similarity | 0.6135 | NPC300238 |
Remote Similarity | 0.6133 | NPC473930 |
Remote Similarity | 0.6129 | NPC469537 |
Remote Similarity | 0.6127 | NPC161956 |
Remote Similarity | 0.6127 | NPC112373 |
Remote Similarity | 0.6127 | NPC258531 |
Remote Similarity | 0.6122 | NPC150863 |
Remote Similarity | 0.6121 | NPC478184 |
Remote Similarity | 0.6121 | NPC271797 |
Remote Similarity | 0.6121 | NPC21174 |
Remote Similarity | 0.6111 | NPC84317 |
Remote Similarity | 0.6104 | NPC312092 |
Remote Similarity | 0.6104 | NPC73767 |
Remote Similarity | 0.6101 | NPC321911 |
Remote Similarity | 0.6096 | NPC245244 |
Remote Similarity | 0.6096 | NPC146373 |
Molecular Weight   | 329.19 |
ALogP   | -1.4842 |
MLogP   | 3.55 |
XLogP   | 6.294 |
HDA   | 3 |
HBD   | 0 |
Rotatable Bonds   | 2 |
TPSA   | 18.84 |
RO5 Violation   | 1 |