Drug ID:   | NPD4491 |
Drug Name:   | |
Molecular Formula:   | C21H24FN3O2 |
Canonical SMILES:   | Fc1ccc(cc1)Oc1ccc(cn1)C(=O)N1CCCN(CC1)C1CCC1 |
Standard InCHI:   | InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2 |
Standard InCHIKey:   | IQOWHZHNGJXGHG-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 | 0.7337 | NPC107287 |
Intermediate Similarity | 0.7336 | NPC168209 |
Intermediate Similarity | 0.7235 | NPC243633 |
Intermediate Similarity | 0.7235 | NPC175150 |
Intermediate Similarity | 0.7213 | NPC112741 |
Intermediate Similarity | 0.7181 | NPC113812 |
Intermediate Similarity | 0.715 | NPC249614 |
Intermediate Similarity | 0.7074 | NPC75179 |
Intermediate Similarity | 0.7049 | NPC159630 |
Intermediate Similarity | 0.7049 | NPC230085 |
Intermediate Similarity | 0.703 | NPC44354 |
Intermediate Similarity | 0.7028 | NPC82548 |
Intermediate Similarity | 0.7023 | NPC236668 |
Remote Similarity | 0.6995 | NPC174758 |
Remote Similarity | 0.6995 | NPC174672 |
Remote Similarity | 0.6991 | NPC146976 |
Remote Similarity | 0.6963 | NPC470020 |
Remote Similarity | 0.6947 | NPC172222 |
Remote Similarity | 0.6943 | NPC471178 |
Remote Similarity | 0.6942 | NPC135950 |
Remote Similarity | 0.6931 | NPC263455 |
Remote Similarity | 0.692 | NPC66777 |
Remote Similarity | 0.6919 | NPC167400 |
Remote Similarity | 0.6912 | NPC50562 |
Remote Similarity | 0.6909 | NPC323969 |
Remote Similarity | 0.6903 | NPC196718 |
Remote Similarity | 0.6901 | NPC193238 |
Remote Similarity | 0.6892 | NPC122436 |
Remote Similarity | 0.689 | NPC103361 |
Remote Similarity | 0.6887 | NPC289086 |
Remote Similarity | 0.6884 | NPC164340 |
Remote Similarity | 0.6881 | NPC67658 |
Remote Similarity | 0.6878 | NPC312860 |
Remote Similarity | 0.6875 | NPC478078 |
Remote Similarity | 0.6875 | NPC157931 |
Remote Similarity | 0.6869 | NPC287208 |
Remote Similarity | 0.6869 | NPC476419 |
Remote Similarity | 0.686 | NPC198401 |
Remote Similarity | 0.6844 | NPC471762 |
Remote Similarity | 0.6842 | NPC253675 |
Remote Similarity | 0.6842 | NPC127085 |
Remote Similarity | 0.6839 | NPC59779 |
Remote Similarity | 0.6839 | NPC124542 |
Remote Similarity | 0.6839 | NPC471177 |
Remote Similarity | 0.6828 | NPC102593 |
Remote Similarity | 0.682 | NPC264176 |
Remote Similarity | 0.6812 | NPC477549 |
Remote Similarity | 0.6804 | NPC274982 |
Remote Similarity | 0.6802 | NPC471648 |
Remote Similarity | 0.68 | NPC74575 |
Remote Similarity | 0.6766 | NPC161801 |
Remote Similarity | 0.6763 | NPC56170 |
Remote Similarity | 0.6754 | NPC49547 |
Remote Similarity | 0.6753 | NPC101350 |
Remote Similarity | 0.6741 | NPC322482 |
Remote Similarity | 0.6726 | NPC257851 |
Remote Similarity | 0.6725 | NPC329631 |
Remote Similarity | 0.6716 | NPC295158 |
Remote Similarity | 0.6714 | NPC295898 |
Remote Similarity | 0.6711 | NPC260434 |
Remote Similarity | 0.671 | NPC235685 |
Remote Similarity | 0.6699 | NPC93390 |
Remote Similarity | 0.6699 | NPC146724 |
Remote Similarity | 0.6698 | NPC309498 |
Remote Similarity | 0.6696 | NPC210434 |
Remote Similarity | 0.6696 | NPC216612 |
Remote Similarity | 0.6696 | NPC311906 |
Remote Similarity | 0.6683 | NPC133140 |
Remote Similarity | 0.6683 | NPC195268 |
Remote Similarity | 0.6683 | NPC317010 |
Remote Similarity | 0.6682 | NPC472099 |
Remote Similarity | 0.6682 | NPC320748 |
Remote Similarity | 0.6682 | NPC54066 |
Remote Similarity | 0.6682 | NPC324245 |
Remote Similarity | 0.6681 | NPC470018 |
Remote Similarity | 0.6667 | NPC53344 |
Remote Similarity | 0.6667 | NPC177404 |
Remote Similarity | 0.6667 | NPC476518 |
Remote Similarity | 0.6651 | NPC471304 |
Remote Similarity | 0.6651 | NPC269367 |
Remote Similarity | 0.6651 | NPC472259 |
Remote Similarity | 0.6651 | NPC309845 |
Remote Similarity | 0.6651 | NPC289786 |
Remote Similarity | 0.6638 | NPC316224 |
Remote Similarity | 0.6637 | NPC17565 |
Remote Similarity | 0.6635 | NPC78767 |
Remote Similarity | 0.6635 | NPC473814 |
Remote Similarity | 0.6635 | NPC90229 |
Remote Similarity | 0.6633 | NPC121658 |
Remote Similarity | 0.6633 | NPC14651 |
Remote Similarity | 0.6624 | NPC119134 |
Remote Similarity | 0.6623 | NPC246381 |
Remote Similarity | 0.6622 | NPC305984 |
Remote Similarity | 0.662 | NPC315957 |
Remote Similarity | 0.662 | NPC79223 |
Remote Similarity | 0.6612 | NPC258048 |
Remote Similarity | 0.6607 | NPC128115 |
Remote Similarity | 0.6596 | NPC72905 |
Remote Similarity | 0.6594 | NPC24019 |
Remote Similarity | 0.6592 | NPC96321 |
Remote Similarity | 0.6592 | NPC473041 |
Remote Similarity | 0.6591 | NPC472098 |
Remote Similarity | 0.659 | NPC156044 |
Remote Similarity | 0.6589 | NPC328559 |
Remote Similarity | 0.6589 | NPC32451 |
Remote Similarity | 0.6588 | NPC109922 |
Remote Similarity | 0.6582 | NPC475533 |
Remote Similarity | 0.6575 | NPC290689 |
Remote Similarity | 0.6574 | NPC210256 |
Remote Similarity | 0.6571 | NPC473821 |
Remote Similarity | 0.6569 | NPC470474 |
Remote Similarity | 0.6567 | NPC470022 |
Remote Similarity | 0.6567 | NPC469529 |
Remote Similarity | 0.6562 | NPC315804 |
Remote Similarity | 0.6562 | NPC313804 |
Remote Similarity | 0.6558 | NPC211813 |
Remote Similarity | 0.6557 | NPC74153 |
Remote Similarity | 0.6557 | NPC329024 |
Remote Similarity | 0.6555 | NPC324619 |
Remote Similarity | 0.6555 | NPC475315 |
Remote Similarity | 0.6553 | NPC99891 |
Remote Similarity | 0.655 | NPC194740 |
Remote Similarity | 0.655 | NPC273532 |
Remote Similarity | 0.6547 | NPC27041 |
Remote Similarity | 0.654 | NPC471013 |
Remote Similarity | 0.654 | NPC148896 |
Remote Similarity | 0.654 | NPC180668 |
Remote Similarity | 0.6532 | NPC16066 |
Remote Similarity | 0.6528 | NPC200836 |
Remote Similarity | 0.6528 | NPC53144 |
Remote Similarity | 0.6528 | NPC41216 |
Remote Similarity | 0.6526 | NPC59033 |
Remote Similarity | 0.6526 | NPC317672 |
Remote Similarity | 0.6522 | NPC278525 |
Remote Similarity | 0.652 | NPC271792 |
Remote Similarity | 0.652 | NPC61011 |
Remote Similarity | 0.652 | NPC65277 |
Remote Similarity | 0.652 | NPC73994 |
Remote Similarity | 0.6517 | NPC111624 |
Remote Similarity | 0.6516 | NPC323551 |
Remote Similarity | 0.6516 | NPC280473 |
Remote Similarity | 0.6511 | NPC477585 |
Remote Similarity | 0.6511 | NPC477586 |
Remote Similarity | 0.6511 | NPC477588 |
Remote Similarity | 0.6511 | NPC477590 |
Remote Similarity | 0.6509 | NPC141053 |
Remote Similarity | 0.6508 | NPC471323 |
Remote Similarity | 0.6507 | NPC469489 |
Remote Similarity | 0.6507 | NPC45389 |
Remote Similarity | 0.6505 | NPC46895 |
Remote Similarity | 0.6502 | NPC152768 |
Remote Similarity | 0.6502 | NPC148183 |
Remote Similarity | 0.6498 | NPC12944 |
Remote Similarity | 0.6498 | NPC25442 |
Remote Similarity | 0.6496 | NPC472061 |
Remote Similarity | 0.6495 | NPC476582 |
Remote Similarity | 0.6495 | NPC476578 |
Remote Similarity | 0.6495 | NPC4071 |
Remote Similarity | 0.6495 | NPC123395 |
Remote Similarity | 0.6493 | NPC198673 |
Remote Similarity | 0.6492 | NPC105811 |
Remote Similarity | 0.6489 | NPC298436 |
Remote Similarity | 0.6486 | NPC165837 |
Remote Similarity | 0.6486 | NPC476287 |
Remote Similarity | 0.6486 | NPC51008 |
Remote Similarity | 0.6486 | NPC41724 |
Remote Similarity | 0.6484 | NPC63041 |
Remote Similarity | 0.6483 | NPC148889 |
Remote Similarity | 0.6479 | NPC267928 |
Remote Similarity | 0.6477 | NPC472260 |
Remote Similarity | 0.6476 | NPC114974 |
Remote Similarity | 0.6476 | NPC220851 |
Remote Similarity | 0.6476 | NPC92111 |
Remote Similarity | 0.6474 | NPC467188 |
Remote Similarity | 0.6473 | NPC137353 |
Remote Similarity | 0.6473 | NPC282103 |
Remote Similarity | 0.6471 | NPC208522 |
Remote Similarity | 0.6466 | NPC471004 |
Remote Similarity | 0.6465 | NPC176538 |
Remote Similarity | 0.6465 | NPC477019 |
Remote Similarity | 0.6464 | NPC471589 |
Remote Similarity | 0.6461 | NPC326930 |
Remote Similarity | 0.6461 | NPC85879 |
Remote Similarity | 0.6461 | NPC475301 |
Remote Similarity | 0.6461 | NPC53255 |
Remote Similarity | 0.6458 | NPC270515 |
Remote Similarity | 0.6456 | NPC314659 |
Remote Similarity | 0.6455 | NPC304179 |
Remote Similarity | 0.6455 | NPC48042 |
Remote Similarity | 0.6455 | NPC472752 |
Remote Similarity | 0.6455 | NPC472550 |
Remote Similarity | 0.6453 | NPC470017 |
Remote Similarity | 0.6449 | NPC168911 |
Remote Similarity | 0.6449 | NPC474916 |
Remote Similarity | 0.6444 | NPC107123 |
Remote Similarity | 0.6444 | NPC303658 |
Remote Similarity | 0.6443 | NPC26872 |
Remote Similarity | 0.6442 | NPC87391 |
Remote Similarity | 0.6441 | NPC111732 |
Remote Similarity | 0.6441 | NPC475816 |
Molecular Weight   | 369.19 |
ALogP   | -1.452 |
MLogP   | 3.11 |
XLogP   | 3.818 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 6 |
TPSA   | 45.67 |
RO5 Violation   | 0 |