Drug ID:   | NPD2146 |
Drug Name:   | |
Molecular Formula:   | C16H21N3O3 |
Canonical SMILES:   | CCCn1c(=O)c(CCCOC(=NC)O)nc2c1cccc2 |
Standard InCHI:   | InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21) |
Standard InCHIKey:   | HNQSZPBGDAJIJO-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 |
---|---|---|
Remote Similarity | 0.6806 | NPC53044 |
Remote Similarity | 0.673 | NPC68650 |
Remote Similarity | 0.6709 | NPC104345 |
Remote Similarity | 0.6646 | NPC172937 |
Remote Similarity | 0.6646 | NPC94167 |
Remote Similarity | 0.6641 | NPC20322 |
Remote Similarity | 0.6624 | NPC471132 |
Remote Similarity | 0.6577 | NPC287358 |
Remote Similarity | 0.6569 | NPC285926 |
Remote Similarity | 0.6569 | NPC14672 |
Remote Similarity | 0.6569 | NPC315276 |
Remote Similarity | 0.6544 | NPC33742 |
Remote Similarity | 0.6522 | NPC27904 |
Remote Similarity | 0.6503 | NPC474926 |
Remote Similarity | 0.6484 | NPC75496 |
Remote Similarity | 0.6479 | NPC474082 |
Remote Similarity | 0.6479 | NPC175726 |
Remote Similarity | 0.6471 | NPC296163 |
Remote Similarity | 0.6471 | NPC308197 |
Remote Similarity | 0.6467 | NPC122553 |
Remote Similarity | 0.6438 | NPC314431 |
Remote Similarity | 0.6438 | NPC84317 |
Remote Similarity | 0.6434 | NPC326792 |
Remote Similarity | 0.6412 | NPC91179 |
Remote Similarity | 0.641 | NPC254798 |
Remote Similarity | 0.6403 | NPC192209 |
Remote Similarity | 0.6376 | NPC184437 |
Remote Similarity | 0.6364 | NPC6975 |
Remote Similarity | 0.6364 | NPC300631 |
Remote Similarity | 0.6358 | NPC154478 |
Remote Similarity | 0.6357 | NPC228515 |
Remote Similarity | 0.6357 | NPC220698 |
Remote Similarity | 0.6349 | NPC476483 |
Remote Similarity | 0.6345 | NPC250476 |
Remote Similarity | 0.6333 | NPC300299 |
Remote Similarity | 0.6333 | NPC15839 |
Remote Similarity | 0.6303 | NPC307456 |
Remote Similarity | 0.6301 | NPC476950 |
Remote Similarity | 0.6294 | NPC28848 |
Remote Similarity | 0.6294 | NPC14325 |
Remote Similarity | 0.6291 | NPC325599 |
Remote Similarity | 0.6286 | NPC31651 |
Remote Similarity | 0.6286 | NPC470545 |
Remote Similarity | 0.628 | NPC472117 |
Remote Similarity | 0.6268 | NPC200964 |
Remote Similarity | 0.6266 | NPC242000 |
Remote Similarity | 0.6259 | NPC150863 |
Remote Similarity | 0.625 | NPC477163 |
Remote Similarity | 0.625 | NPC117032 |
Remote Similarity | 0.6242 | NPC207428 |
Remote Similarity | 0.6242 | NPC325479 |
Remote Similarity | 0.6242 | NPC324445 |
Remote Similarity | 0.6241 | NPC470546 |
Remote Similarity | 0.6234 | NPC22082 |
Remote Similarity | 0.6234 | NPC470301 |
Remote Similarity | 0.6234 | NPC186284 |
Remote Similarity | 0.6224 | NPC202521 |
Remote Similarity | 0.622 | NPC474058 |
Remote Similarity | 0.622 | NPC143457 |
Remote Similarity | 0.6214 | NPC470544 |
Remote Similarity | 0.6214 | NPC239357 |
Remote Similarity | 0.6212 | NPC474430 |
Remote Similarity | 0.6209 | NPC163392 |
Remote Similarity | 0.6209 | NPC239762 |
Remote Similarity | 0.6207 | NPC470003 |
Remote Similarity | 0.6205 | NPC471130 |
Remote Similarity | 0.6199 | NPC14849 |
Remote Similarity | 0.6197 | NPC177684 |
Remote Similarity | 0.6197 | NPC291962 |
Remote Similarity | 0.6196 | NPC113946 |
Remote Similarity | 0.619 | NPC469949 |
Remote Similarity | 0.6182 | NPC472120 |
Remote Similarity | 0.6182 | NPC472101 |
Remote Similarity | 0.6182 | NPC88970 |
Remote Similarity | 0.6174 | NPC231382 |
Remote Similarity | 0.6171 | NPC307396 |
Remote Similarity | 0.617 | NPC313449 |
Remote Similarity | 0.6169 | NPC315051 |
Remote Similarity | 0.6165 | NPC275467 |
Remote Similarity | 0.6163 | NPC182057 |
Remote Similarity | 0.6163 | NPC131450 |
Remote Similarity | 0.6163 | NPC147298 |
Remote Similarity | 0.6154 | NPC161956 |
Remote Similarity | 0.6154 | NPC476990 |
Remote Similarity | 0.6154 | NPC355 |
Remote Similarity | 0.6154 | NPC258531 |
Remote Similarity | 0.6154 | NPC316582 |
Remote Similarity | 0.6154 | NPC112373 |
Remote Similarity | 0.6149 | NPC111428 |
Remote Similarity | 0.6139 | NPC478039 |
Remote Similarity | 0.6127 | NPC15840 |
Remote Similarity | 0.6127 | NPC11149 |
Remote Similarity | 0.6121 | NPC472102 |
Remote Similarity | 0.6121 | NPC309531 |
Remote Similarity | 0.6119 | NPC313362 |
Remote Similarity | 0.6115 | NPC35850 |
Remote Similarity | 0.6115 | NPC276949 |
Remote Similarity | 0.6115 | NPC187036 |
Remote Similarity | 0.6114 | NPC228835 |
Remote Similarity | 0.6111 | NPC71684 |
Remote Similarity | 0.6108 | NPC472106 |
Remote Similarity | 0.6107 | NPC472245 |
Remote Similarity | 0.6107 | NPC280807 |
Remote Similarity | 0.6105 | NPC234987 |
Remote Similarity | 0.6104 | NPC83214 |
Remote Similarity | 0.6102 | NPC17059 |
Remote Similarity | 0.6092 | NPC113626 |
Remote Similarity | 0.609 | NPC238499 |
Remote Similarity | 0.6089 | NPC129909 |
Remote Similarity | 0.6084 | NPC476231 |
Remote Similarity | 0.6082 | NPC328611 |
Remote Similarity | 0.6082 | NPC248862 |
Remote Similarity | 0.6082 | NPC13367 |
Remote Similarity | 0.6078 | NPC471264 |
Remote Similarity | 0.6078 | NPC471265 |
Remote Similarity | 0.6071 | NPC214960 |
Remote Similarity | 0.6071 | NPC279527 |
Remote Similarity | 0.6069 | NPC248462 |
Remote Similarity | 0.6069 | NPC252878 |
Remote Similarity | 0.6067 | NPC130309 |
Remote Similarity | 0.6053 | NPC316104 |
Remote Similarity | 0.6053 | NPC248283 |
Remote Similarity | 0.6053 | NPC162417 |
Remote Similarity | 0.6048 | NPC189116 |
Remote Similarity | 0.6048 | NPC113056 |
Remote Similarity | 0.6048 | NPC138293 |
Remote Similarity | 0.6045 | NPC282092 |
Remote Similarity | 0.6045 | NPC478077 |
Remote Similarity | 0.6045 | NPC311858 |
Remote Similarity | 0.6045 | NPC291759 |
Remote Similarity | 0.6039 | NPC178662 |
Remote Similarity | 0.6039 | NPC98424 |
Remote Similarity | 0.6039 | NPC92784 |
Remote Similarity | 0.6039 | NPC476133 |
Remote Similarity | 0.6039 | NPC470884 |
Remote Similarity | 0.6037 | NPC29285 |
Remote Similarity | 0.6034 | NPC39822 |
Remote Similarity | 0.6027 | NPC283130 |
Remote Similarity | 0.6027 | NPC328683 |
Remote Similarity | 0.6027 | NPC46427 |
Remote Similarity | 0.6026 | NPC476689 |
Remote Similarity | 0.6026 | NPC476685 |
Remote Similarity | 0.6026 | NPC471164 |
Remote Similarity | 0.6026 | NPC471574 |
Remote Similarity | 0.6026 | NPC476687 |
Remote Similarity | 0.6024 | NPC320064 |
Remote Similarity | 0.6023 | NPC245741 |
Remote Similarity | 0.6023 | NPC258480 |
Remote Similarity | 0.6015 | NPC291610 |
Remote Similarity | 0.6013 | NPC314186 |
Remote Similarity | 0.6012 | NPC64436 |
Remote Similarity | 0.6012 | NPC281094 |
Remote Similarity | 0.6012 | NPC478076 |
Remote Similarity | 0.6011 | NPC472323 |
Remote Similarity | 0.6 | NPC57051 |
Remote Similarity | 0.6 | NPC257490 |
Remote Similarity | 0.6 | NPC200589 |
Remote Similarity | 0.6 | NPC153694 |
Remote Similarity | 0.6 | NPC211525 |
Remote Similarity | 0.6 | NPC469560 |
Remote Similarity | 0.6 | NPC473763 |
Remote Similarity | 0.6 | NPC187231 |
Remote Similarity | 0.6 | NPC117244 |
Remote Similarity | 0.6 | NPC226662 |
Remote Similarity | 0.5989 | NPC133591 |
Remote Similarity | 0.5988 | NPC253667 |
Remote Similarity | 0.5988 | NPC289776 |
Remote Similarity | 0.5988 | NPC35510 |
Remote Similarity | 0.5988 | NPC191863 |
Remote Similarity | 0.5988 | NPC133470 |
Remote Similarity | 0.5978 | NPC175474 |
Remote Similarity | 0.5977 | NPC11126 |
Remote Similarity | 0.5976 | NPC473297 |
Remote Similarity | 0.5975 | NPC471323 |
Remote Similarity | 0.5972 | NPC226143 |
Remote Similarity | 0.5964 | NPC97380 |
Remote Similarity | 0.5964 | NPC243673 |
Remote Similarity | 0.5964 | NPC310403 |
Remote Similarity | 0.5964 | NPC148468 |
Remote Similarity | 0.5964 | NPC63210 |
Remote Similarity | 0.5964 | NPC263709 |
Remote Similarity | 0.5962 | NPC472243 |
Remote Similarity | 0.5962 | NPC243162 |
Remote Similarity | 0.596 | NPC314098 |
Remote Similarity | 0.596 | NPC255447 |
Remote Similarity | 0.5959 | NPC39818 |
Remote Similarity | 0.5956 | NPC473498 |
Remote Similarity | 0.5956 | NPC45033 |
Remote Similarity | 0.5955 | NPC38823 |
Remote Similarity | 0.5955 | NPC207033 |
Remote Similarity | 0.5955 | NPC66210 |
Remote Similarity | 0.5949 | NPC471680 |
Remote Similarity | 0.5949 | NPC209509 |
Remote Similarity | 0.5948 | NPC313352 |
Remote Similarity | 0.5946 | NPC472244 |
Remote Similarity | 0.5946 | NPC313421 |
Remote Similarity | 0.5946 | NPC470343 |
Remote Similarity | 0.5942 | NPC470127 |
Remote Similarity | 0.5938 | NPC470440 |
Remote Similarity | 0.5932 | NPC472119 |
TTD   | DIB014676 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 303.16 |
ALogP   | -0.9719 |
MLogP   | 2.56 |
XLogP   | 2.975 |
HDA   | 6 |
HBD   | 1 |
Rotatable Bonds   | 10 |
TPSA   | 74.49 |
RO5 Violation   | 0 |