Drug ID:   | NPD3864 |
Drug Name:   | |
Molecular Formula:   | C20H20N2O |
Canonical SMILES:   | OC1CCCc2c1c(=NCc1ccccc1)c1c([nH]2)cccc1 |
Standard InCHI:   | InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22) |
Standard InCHIKey:   | HERUZAOANPGYSY-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 | 0.7801 | NPC476687 |
Intermediate Similarity | 0.7801 | NPC476689 |
Intermediate Similarity | 0.7801 | NPC476685 |
Intermediate Similarity | 0.7692 | NPC184437 |
Intermediate Similarity | 0.7465 | NPC197680 |
Intermediate Similarity | 0.7465 | NPC259098 |
Intermediate Similarity | 0.7426 | NPC313449 |
Intermediate Similarity | 0.7405 | NPC302790 |
Intermediate Similarity | 0.7362 | NPC34508 |
Intermediate Similarity | 0.7325 | NPC141353 |
Intermediate Similarity | 0.7325 | NPC285469 |
Intermediate Similarity | 0.7317 | NPC189812 |
Intermediate Similarity | 0.7317 | NPC329688 |
Intermediate Similarity | 0.7289 | NPC472443 |
Intermediate Similarity | 0.7273 | NPC476950 |
Intermediate Similarity | 0.7261 | NPC470507 |
Intermediate Similarity | 0.7259 | NPC187036 |
Intermediate Similarity | 0.7254 | NPC325013 |
Intermediate Similarity | 0.7237 | NPC472103 |
Intermediate Similarity | 0.7229 | NPC326575 |
Intermediate Similarity | 0.7206 | NPC205652 |
Intermediate Similarity | 0.7186 | NPC270009 |
Intermediate Similarity | 0.7178 | NPC317430 |
Intermediate Similarity | 0.7174 | NPC192209 |
Intermediate Similarity | 0.716 | NPC472444 |
Intermediate Similarity | 0.7152 | NPC472123 |
Intermediate Similarity | 0.7143 | NPC16667 |
Intermediate Similarity | 0.7143 | NPC264589 |
Intermediate Similarity | 0.7124 | NPC311330 |
Intermediate Similarity | 0.7115 | NPC318086 |
Intermediate Similarity | 0.7115 | NPC37548 |
Intermediate Similarity | 0.7101 | NPC147957 |
Intermediate Similarity | 0.7101 | NPC192270 |
Intermediate Similarity | 0.7086 | NPC243162 |
Intermediate Similarity | 0.7073 | NPC154293 |
Intermediate Similarity | 0.7073 | NPC63751 |
Intermediate Similarity | 0.7068 | NPC37584 |
Intermediate Similarity | 0.7059 | NPC139291 |
Intermediate Similarity | 0.7059 | NPC472110 |
Intermediate Similarity | 0.7059 | NPC472109 |
Intermediate Similarity | 0.7059 | NPC19679 |
Intermediate Similarity | 0.7059 | NPC472108 |
Intermediate Similarity | 0.7055 | NPC226662 |
Intermediate Similarity | 0.7055 | NPC470508 |
Intermediate Similarity | 0.7044 | NPC207726 |
Intermediate Similarity | 0.7037 | NPC476231 |
Intermediate Similarity | 0.7024 | NPC293472 |
Intermediate Similarity | 0.7012 | NPC54988 |
Intermediate Similarity | 0.7007 | NPC296163 |
Intermediate Similarity | 0.7006 | NPC472586 |
Intermediate Similarity | 0.7 | NPC469785 |
Remote Similarity | 0.6986 | NPC101372 |
Remote Similarity | 0.6968 | NPC242556 |
Remote Similarity | 0.6957 | NPC469762 |
Remote Similarity | 0.6943 | NPC300596 |
Remote Similarity | 0.6943 | NPC237649 |
Remote Similarity | 0.6941 | NPC198339 |
Remote Similarity | 0.6937 | NPC38736 |
Remote Similarity | 0.6937 | NPC471458 |
Remote Similarity | 0.6928 | NPC280548 |
Remote Similarity | 0.6923 | NPC151939 |
Remote Similarity | 0.6914 | NPC67056 |
Remote Similarity | 0.6914 | NPC230869 |
Remote Similarity | 0.6909 | NPC49954 |
Remote Similarity | 0.6909 | NPC474561 |
Remote Similarity | 0.6899 | NPC187951 |
Remote Similarity | 0.689 | NPC311276 |
Remote Similarity | 0.6886 | NPC158129 |
Remote Similarity | 0.6884 | NPC314141 |
Remote Similarity | 0.6882 | NPC72980 |
Remote Similarity | 0.6871 | NPC279918 |
Remote Similarity | 0.6864 | NPC24594 |
Remote Similarity | 0.6864 | NPC203754 |
Remote Similarity | 0.6864 | NPC150048 |
Remote Similarity | 0.6864 | NPC288785 |
Remote Similarity | 0.6864 | NPC472122 |
Remote Similarity | 0.6855 | NPC475763 |
Remote Similarity | 0.6845 | NPC97525 |
Remote Similarity | 0.6842 | NPC300688 |
Remote Similarity | 0.6835 | NPC470550 |
Remote Similarity | 0.6829 | NPC85651 |
Remote Similarity | 0.6829 | NPC282231 |
Remote Similarity | 0.6824 | NPC59269 |
Remote Similarity | 0.6818 | NPC95783 |
Remote Similarity | 0.6815 | NPC472100 |
Remote Similarity | 0.6802 | NPC314394 |
Remote Similarity | 0.6792 | NPC124005 |
Remote Similarity | 0.679 | NPC477156 |
Remote Similarity | 0.679 | NPC477157 |
Remote Similarity | 0.6788 | NPC102423 |
Remote Similarity | 0.6788 | NPC40779 |
Remote Similarity | 0.6786 | NPC288232 |
Remote Similarity | 0.6784 | NPC176199 |
Remote Similarity | 0.6784 | NPC133261 |
Remote Similarity | 0.6784 | NPC215795 |
Remote Similarity | 0.6784 | NPC232340 |
Remote Similarity | 0.6778 | NPC232130 |
Remote Similarity | 0.6774 | NPC477155 |
Remote Similarity | 0.677 | NPC469763 |
Remote Similarity | 0.677 | NPC469786 |
Remote Similarity | 0.677 | NPC73952 |
Remote Similarity | 0.677 | NPC259644 |
Remote Similarity | 0.677 | NPC25008 |
Remote Similarity | 0.677 | NPC469760 |
Remote Similarity | 0.677 | NPC469765 |
Remote Similarity | 0.6768 | NPC473320 |
Remote Similarity | 0.6766 | NPC201700 |
Remote Similarity | 0.6763 | NPC163055 |
Remote Similarity | 0.6761 | NPC46413 |
Remote Similarity | 0.6759 | NPC283130 |
Remote Similarity | 0.6759 | NPC328683 |
Remote Similarity | 0.6752 | NPC116519 |
Remote Similarity | 0.6746 | NPC259545 |
Remote Similarity | 0.6746 | NPC474409 |
Remote Similarity | 0.6744 | NPC187827 |
Remote Similarity | 0.6744 | NPC472105 |
Remote Similarity | 0.674 | NPC50503 |
Remote Similarity | 0.6733 | NPC53044 |
Remote Similarity | 0.6728 | NPC212376 |
Remote Similarity | 0.6728 | NPC75540 |
Remote Similarity | 0.6728 | NPC211572 |
Remote Similarity | 0.6728 | NPC80597 |
Remote Similarity | 0.6728 | NPC70922 |
Remote Similarity | 0.6727 | NPC472117 |
Remote Similarity | 0.6726 | NPC126481 |
Remote Similarity | 0.6711 | NPC9856 |
Remote Similarity | 0.671 | NPC22082 |
Remote Similarity | 0.671 | NPC186284 |
Remote Similarity | 0.6707 | NPC36495 |
Remote Similarity | 0.6706 | NPC475097 |
Remote Similarity | 0.6702 | NPC475422 |
Remote Similarity | 0.6689 | NPC256893 |
Remote Similarity | 0.6688 | NPC136002 |
Remote Similarity | 0.6687 | NPC288445 |
Remote Similarity | 0.6687 | NPC194640 |
Remote Similarity | 0.6686 | NPC15102 |
Remote Similarity | 0.6686 | NPC470498 |
Remote Similarity | 0.6684 | NPC87755 |
Remote Similarity | 0.6667 | NPC472241 |
Remote Similarity | 0.6667 | NPC255229 |
Remote Similarity | 0.6667 | NPC81229 |
Remote Similarity | 0.6667 | NPC249040 |
Remote Similarity | 0.6667 | NPC211551 |
Remote Similarity | 0.6667 | NPC472102 |
Remote Similarity | 0.6667 | NPC68650 |
Remote Similarity | 0.6667 | NPC249150 |
Remote Similarity | 0.6667 | NPC79129 |
Remote Similarity | 0.6667 | NPC81654 |
Remote Similarity | 0.6667 | NPC195461 |
Remote Similarity | 0.6667 | NPC313985 |
Remote Similarity | 0.6667 | NPC471132 |
Remote Similarity | 0.6667 | NPC49196 |
Remote Similarity | 0.6667 | NPC131718 |
Remote Similarity | 0.6667 | NPC129042 |
Remote Similarity | 0.6667 | NPC309531 |
Remote Similarity | 0.6647 | NPC313791 |
Remote Similarity | 0.6646 | NPC123241 |
Remote Similarity | 0.6646 | NPC129721 |
Remote Similarity | 0.6646 | NPC469428 |
Remote Similarity | 0.6646 | NPC24678 |
Remote Similarity | 0.6646 | NPC105818 |
Remote Similarity | 0.6629 | NPC469470 |
Remote Similarity | 0.6629 | NPC206967 |
Remote Similarity | 0.6629 | NPC97584 |
Remote Similarity | 0.6629 | NPC469501 |
Remote Similarity | 0.6629 | NPC190007 |
Remote Similarity | 0.6628 | NPC248454 |
Remote Similarity | 0.6627 | NPC47298 |
Remote Similarity | 0.6627 | NPC472121 |
Remote Similarity | 0.6627 | NPC315214 |
Remote Similarity | 0.6627 | NPC293458 |
Remote Similarity | 0.6624 | NPC60553 |
Remote Similarity | 0.6623 | NPC22079 |
Remote Similarity | 0.6621 | NPC475915 |
Remote Similarity | 0.6609 | NPC302191 |
Remote Similarity | 0.6608 | NPC275305 |
Remote Similarity | 0.6608 | NPC37423 |
Remote Similarity | 0.6607 | NPC160105 |
Remote Similarity | 0.6606 | NPC135141 |
Remote Similarity | 0.6606 | NPC92796 |
Remote Similarity | 0.6605 | NPC184161 |
Remote Similarity | 0.6604 | NPC159856 |
Remote Similarity | 0.6591 | NPC94943 |
Remote Similarity | 0.6591 | NPC52262 |
Remote Similarity | 0.659 | NPC218594 |
Remote Similarity | 0.659 | NPC99043 |
Remote Similarity | 0.6588 | NPC6982 |
Remote Similarity | 0.6587 | NPC476118 |
Remote Similarity | 0.6587 | NPC32028 |
Remote Similarity | 0.6587 | NPC159319 |
Remote Similarity | 0.6587 | NPC469541 |
Remote Similarity | 0.6585 | NPC184476 |
Remote Similarity | 0.6573 | NPC34271 |
Remote Similarity | 0.6573 | NPC175474 |
Remote Similarity | 0.657 | NPC473432 |
Remote Similarity | 0.657 | NPC134586 |
Remote Similarity | 0.657 | NPC471743 |
Remote Similarity | 0.6569 | NPC79618 |
Remote Similarity | 0.6566 | NPC477158 |
Remote Similarity | 0.6566 | NPC27904 |
TTD   | DIB012363 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 304.16 |
ALogP   | -1.7443 |
MLogP   | 3.33 |
XLogP   | 4.984 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 3 |
TPSA   | 44.62 |
RO5 Violation   | 0 |