Drug ID:   | NPD2008 |
Drug Name:   | GR-65630 |
Molecular Formula:   | C16H17N3O |
Canonical SMILES:   | O=C(c1cn(c2c1cccc2)C)CCc1[nH]cnc1C |
Standard InCHI:   | InChI=1S/C16H17N3O/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18) |
Standard InCHIKey:   | QZNZJWLUNDXZQA-UHFFFAOYSA-N |
Max Developmental Stage:   | Discontinued |
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 | 0.9062 | NPC116555 |
High Similarity | 0.8889 | NPC267811 |
Intermediate Similarity | 0.8385 | NPC326422 |
Intermediate Similarity | 0.8341 | NPC267078 |
Intermediate Similarity | 0.8341 | NPC935 |
Intermediate Similarity | 0.8302 | NPC474357 |
Intermediate Similarity | 0.8294 | NPC470323 |
Intermediate Similarity | 0.8283 | NPC317701 |
Intermediate Similarity | 0.8281 | NPC476460 |
Intermediate Similarity | 0.828 | NPC284775 |
Intermediate Similarity | 0.8245 | NPC191415 |
Intermediate Similarity | 0.8196 | NPC304203 |
Intermediate Similarity | 0.8095 | NPC16659 |
Intermediate Similarity | 0.8063 | NPC477003 |
Intermediate Similarity | 0.8042 | NPC265710 |
Intermediate Similarity | 0.801 | NPC282247 |
Intermediate Similarity | 0.7989 | NPC473380 |
Intermediate Similarity | 0.7989 | NPC240088 |
Intermediate Similarity | 0.7917 | NPC102755 |
Intermediate Similarity | 0.7874 | NPC470702 |
Intermediate Similarity | 0.7874 | NPC473218 |
Intermediate Similarity | 0.7857 | NPC324091 |
Intermediate Similarity | 0.7849 | NPC42372 |
Intermediate Similarity | 0.7837 | NPC470703 |
Intermediate Similarity | 0.7835 | NPC476341 |
Intermediate Similarity | 0.7789 | NPC293216 |
Intermediate Similarity | 0.7749 | NPC151635 |
Intermediate Similarity | 0.7744 | NPC99939 |
Intermediate Similarity | 0.7744 | NPC308931 |
Intermediate Similarity | 0.7742 | NPC470203 |
Intermediate Similarity | 0.7723 | NPC237414 |
Intermediate Similarity | 0.7704 | NPC17273 |
Intermediate Similarity | 0.7704 | NPC141612 |
Intermediate Similarity | 0.7704 | NPC135601 |
Intermediate Similarity | 0.7688 | NPC470204 |
Intermediate Similarity | 0.7662 | NPC79356 |
Intermediate Similarity | 0.7662 | NPC74619 |
Intermediate Similarity | 0.7662 | NPC102592 |
Intermediate Similarity | 0.7624 | NPC227582 |
Intermediate Similarity | 0.7624 | NPC167710 |
Intermediate Similarity | 0.7619 | NPC63109 |
Intermediate Similarity | 0.7602 | NPC21429 |
Intermediate Similarity | 0.759 | NPC470677 |
Intermediate Similarity | 0.7586 | NPC474389 |
Intermediate Similarity | 0.758 | NPC69843 |
Intermediate Similarity | 0.7563 | NPC133003 |
Intermediate Similarity | 0.7549 | NPC477004 |
Intermediate Similarity | 0.7549 | NPC74413 |
Intermediate Similarity | 0.7536 | NPC6865 |
Intermediate Similarity | 0.7536 | NPC153980 |
Intermediate Similarity | 0.7534 | NPC156003 |
Intermediate Similarity | 0.7513 | NPC317054 |
Intermediate Similarity | 0.7513 | NPC469529 |
Intermediate Similarity | 0.7512 | NPC252338 |
Intermediate Similarity | 0.7512 | NPC229893 |
Intermediate Similarity | 0.7488 | NPC72956 |
Intermediate Similarity | 0.7488 | NPC54981 |
Intermediate Similarity | 0.7475 | NPC188821 |
Intermediate Similarity | 0.7475 | NPC474180 |
Intermediate Similarity | 0.7462 | NPC470205 |
Intermediate Similarity | 0.7461 | NPC252572 |
Intermediate Similarity | 0.746 | NPC214106 |
Intermediate Similarity | 0.7452 | NPC473376 |
Intermediate Similarity | 0.7449 | NPC88110 |
Intermediate Similarity | 0.744 | NPC260900 |
Intermediate Similarity | 0.7435 | NPC114637 |
Intermediate Similarity | 0.7435 | NPC56233 |
Intermediate Similarity | 0.7421 | NPC21174 |
Intermediate Similarity | 0.7421 | NPC271797 |
Intermediate Similarity | 0.7413 | NPC154339 |
Intermediate Similarity | 0.7407 | NPC122141 |
Intermediate Similarity | 0.7401 | NPC295452 |
Intermediate Similarity | 0.7401 | NPC171393 |
Intermediate Similarity | 0.7389 | NPC267343 |
Intermediate Similarity | 0.7382 | NPC115232 |
Intermediate Similarity | 0.7371 | NPC471194 |
Intermediate Similarity | 0.7371 | NPC471193 |
Intermediate Similarity | 0.7368 | NPC242116 |
Intermediate Similarity | 0.7358 | NPC471943 |
Intermediate Similarity | 0.7351 | NPC321911 |
Intermediate Similarity | 0.735 | NPC62749 |
Intermediate Similarity | 0.7349 | NPC471192 |
Intermediate Similarity | 0.7346 | NPC71238 |
Intermediate Similarity | 0.7344 | NPC49217 |
Intermediate Similarity | 0.7337 | NPC110158 |
Intermediate Similarity | 0.733 | NPC478182 |
Intermediate Similarity | 0.7313 | NPC17059 |
Intermediate Similarity | 0.7312 | NPC53947 |
Intermediate Similarity | 0.731 | NPC11126 |
Intermediate Similarity | 0.7297 | NPC179787 |
Intermediate Similarity | 0.7297 | NPC469811 |
Intermediate Similarity | 0.7297 | NPC201380 |
Intermediate Similarity | 0.7295 | NPC81535 |
Intermediate Similarity | 0.7291 | NPC138370 |
Intermediate Similarity | 0.7273 | NPC73994 |
Intermediate Similarity | 0.7268 | NPC202812 |
Intermediate Similarity | 0.7264 | NPC476527 |
Intermediate Similarity | 0.7263 | NPC92796 |
Intermediate Similarity | 0.7263 | NPC300238 |
Intermediate Similarity | 0.7263 | NPC135141 |
Intermediate Similarity | 0.7256 | NPC54744 |
Intermediate Similarity | 0.725 | NPC228835 |
Intermediate Similarity | 0.7246 | NPC67288 |
Intermediate Similarity | 0.7246 | NPC131887 |
Intermediate Similarity | 0.7243 | NPC63545 |
Intermediate Similarity | 0.7243 | NPC288838 |
Intermediate Similarity | 0.724 | NPC265100 |
Intermediate Similarity | 0.724 | NPC317105 |
Intermediate Similarity | 0.724 | NPC478184 |
Intermediate Similarity | 0.7236 | NPC307191 |
Intermediate Similarity | 0.7234 | NPC325903 |
Intermediate Similarity | 0.7233 | NPC128244 |
Intermediate Similarity | 0.7228 | NPC278434 |
Intermediate Similarity | 0.7222 | NPC55772 |
Intermediate Similarity | 0.7215 | NPC276657 |
Intermediate Similarity | 0.7213 | NPC77101 |
Intermediate Similarity | 0.7212 | NPC268744 |
Intermediate Similarity | 0.7212 | NPC201266 |
Intermediate Similarity | 0.7212 | NPC153123 |
Intermediate Similarity | 0.7212 | NPC220797 |
Intermediate Similarity | 0.7212 | NPC474318 |
Intermediate Similarity | 0.7212 | NPC475914 |
Intermediate Similarity | 0.72 | NPC117027 |
Intermediate Similarity | 0.7198 | NPC73767 |
Intermediate Similarity | 0.7196 | NPC476297 |
Intermediate Similarity | 0.7196 | NPC476219 |
Intermediate Similarity | 0.7194 | NPC161861 |
Intermediate Similarity | 0.7192 | NPC321708 |
Intermediate Similarity | 0.7192 | NPC473666 |
Intermediate Similarity | 0.7189 | NPC314372 |
Intermediate Similarity | 0.7184 | NPC157828 |
Intermediate Similarity | 0.7184 | NPC195239 |
Intermediate Similarity | 0.7183 | NPC266249 |
Intermediate Similarity | 0.7177 | NPC269203 |
Intermediate Similarity | 0.7177 | NPC166209 |
Intermediate Similarity | 0.7177 | NPC13456 |
Intermediate Similarity | 0.7177 | NPC77241 |
Intermediate Similarity | 0.7174 | NPC190296 |
Intermediate Similarity | 0.7173 | NPC293487 |
Intermediate Similarity | 0.7172 | NPC145885 |
Intermediate Similarity | 0.7172 | NPC84827 |
Intermediate Similarity | 0.7172 | NPC14113 |
Intermediate Similarity | 0.7172 | NPC83774 |
Intermediate Similarity | 0.7171 | NPC47190 |
Intermediate Similarity | 0.7171 | NPC216550 |
Intermediate Similarity | 0.7164 | NPC467063 |
Intermediate Similarity | 0.7163 | NPC474916 |
Intermediate Similarity | 0.7158 | NPC469779 |
Intermediate Similarity | 0.7158 | NPC469768 |
Intermediate Similarity | 0.7158 | NPC469784 |
Intermediate Similarity | 0.7158 | NPC469780 |
Intermediate Similarity | 0.7158 | NPC469761 |
Intermediate Similarity | 0.7158 | NPC469767 |
Intermediate Similarity | 0.7158 | NPC469783 |
Intermediate Similarity | 0.7156 | NPC472285 |
Intermediate Similarity | 0.7156 | NPC27041 |
Intermediate Similarity | 0.7151 | NPC143872 |
Intermediate Similarity | 0.715 | NPC11445 |
Intermediate Similarity | 0.7135 | NPC470680 |
Intermediate Similarity | 0.7135 | NPC100104 |
Intermediate Similarity | 0.7128 | NPC24678 |
Intermediate Similarity | 0.7128 | NPC105818 |
Intermediate Similarity | 0.7124 | NPC207686 |
Intermediate Similarity | 0.7121 | NPC280852 |
Intermediate Similarity | 0.712 | NPC236711 |
Intermediate Similarity | 0.712 | NPC469766 |
Intermediate Similarity | 0.7118 | NPC101350 |
Intermediate Similarity | 0.7116 | NPC123839 |
Intermediate Similarity | 0.7113 | NPC233380 |
Intermediate Similarity | 0.7104 | NPC110126 |
Intermediate Similarity | 0.71 | NPC40530 |
Intermediate Similarity | 0.71 | NPC314281 |
Intermediate Similarity | 0.71 | NPC477042 |
Intermediate Similarity | 0.71 | NPC61011 |
Intermediate Similarity | 0.7098 | NPC225018 |
Intermediate Similarity | 0.7097 | NPC234078 |
Intermediate Similarity | 0.7097 | NPC221100 |
Intermediate Similarity | 0.7088 | NPC84911 |
Intermediate Similarity | 0.7087 | NPC272458 |
Intermediate Similarity | 0.7085 | NPC111275 |
Intermediate Similarity | 0.7083 | NPC474492 |
Intermediate Similarity | 0.7083 | NPC320968 |
Intermediate Similarity | 0.7077 | NPC478183 |
Intermediate Similarity | 0.7074 | NPC282531 |
Intermediate Similarity | 0.7074 | NPC235685 |
Intermediate Similarity | 0.7067 | NPC472293 |
Intermediate Similarity | 0.7064 | NPC474412 |
Intermediate Similarity | 0.7062 | NPC469308 |
Intermediate Similarity | 0.7059 | NPC474195 |
Intermediate Similarity | 0.7053 | NPC469763 |
Intermediate Similarity | 0.7053 | NPC469760 |
Intermediate Similarity | 0.7053 | NPC469765 |
Intermediate Similarity | 0.7053 | NPC73952 |
Intermediate Similarity | 0.7053 | NPC251391 |
Intermediate Similarity | 0.7053 | NPC259644 |
Intermediate Similarity | 0.7053 | NPC200214 |
Intermediate Similarity | 0.7053 | NPC469786 |
Intermediate Similarity | 0.7053 | NPC25008 |
Intermediate Similarity | 0.7051 | NPC118940 |
Intermediate Similarity | 0.7045 | NPC475736 |
TTD   | DIB007633 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 267.14 |
ALogP   | 0.1612 |
MLogP   | 2.78 |
XLogP   | 2.631 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 6 |
TPSA   | 50.68 |
RO5 Violation   | 0 |