Drug ID:   | NPD3658 |
Drug Name:   | |
Molecular Formula:   | C19H28N4O3 |
Canonical SMILES:   | CCc1c(OCCCCCC(c2n[nH]nn2)(C)C)cc(cc1C(=O)C)O |
Standard InCHI:   | InChI=1S/C19H28N4O3/c1-5-15-16(13(2)24)11-14(25)12-17(15)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23) |
Standard InCHIKey:   | VSDBVKWYFGKZPY-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 | 0.7725 | NPC96692 |
Intermediate Similarity | 0.7706 | NPC77903 |
Intermediate Similarity | 0.7706 | NPC17101 |
Intermediate Similarity | 0.7674 | NPC13282 |
Intermediate Similarity | 0.763 | NPC106372 |
Intermediate Similarity | 0.763 | NPC58668 |
Intermediate Similarity | 0.7586 | NPC207624 |
Intermediate Similarity | 0.7529 | NPC23668 |
Intermediate Similarity | 0.7529 | NPC115324 |
Intermediate Similarity | 0.7529 | NPC193976 |
Intermediate Similarity | 0.75 | NPC148938 |
Intermediate Similarity | 0.7486 | NPC142308 |
Intermediate Similarity | 0.7458 | NPC180924 |
Intermediate Similarity | 0.7443 | NPC473194 |
Intermediate Similarity | 0.7443 | NPC303950 |
Intermediate Similarity | 0.7443 | NPC235333 |
Intermediate Similarity | 0.743 | NPC313368 |
Intermediate Similarity | 0.7416 | NPC246647 |
Intermediate Similarity | 0.7416 | NPC212967 |
Intermediate Similarity | 0.7416 | NPC164110 |
Intermediate Similarity | 0.7416 | NPC158542 |
Intermediate Similarity | 0.7416 | NPC96342 |
Intermediate Similarity | 0.7416 | NPC196448 |
Intermediate Similarity | 0.7412 | NPC49108 |
Intermediate Similarity | 0.7401 | NPC297531 |
Intermediate Similarity | 0.7401 | NPC473193 |
Intermediate Similarity | 0.7401 | NPC99199 |
Intermediate Similarity | 0.7401 | NPC213936 |
Intermediate Similarity | 0.7399 | NPC17816 |
Intermediate Similarity | 0.7386 | NPC154683 |
Intermediate Similarity | 0.7386 | NPC40356 |
Intermediate Similarity | 0.7368 | NPC472006 |
Intermediate Similarity | 0.7368 | NPC310340 |
Intermediate Similarity | 0.7345 | NPC183874 |
Intermediate Similarity | 0.7341 | NPC469758 |
Intermediate Similarity | 0.733 | NPC170169 |
Intermediate Similarity | 0.7318 | NPC268360 |
Intermediate Similarity | 0.7314 | NPC10027 |
Intermediate Similarity | 0.7314 | NPC65775 |
Intermediate Similarity | 0.7314 | NPC178202 |
Intermediate Similarity | 0.731 | NPC18714 |
Intermediate Similarity | 0.731 | NPC103752 |
Intermediate Similarity | 0.7303 | NPC198490 |
Intermediate Similarity | 0.7299 | NPC150215 |
Intermediate Similarity | 0.7288 | NPC474843 |
Intermediate Similarity | 0.7288 | NPC5871 |
Intermediate Similarity | 0.7283 | NPC230943 |
Intermediate Similarity | 0.7283 | NPC134621 |
Intermediate Similarity | 0.7283 | NPC469764 |
Intermediate Similarity | 0.7278 | NPC226287 |
Intermediate Similarity | 0.7278 | NPC239118 |
Intermediate Similarity | 0.7278 | NPC23870 |
Intermediate Similarity | 0.7278 | NPC4950 |
Intermediate Similarity | 0.7278 | NPC218818 |
Intermediate Similarity | 0.7273 | NPC321896 |
Intermediate Similarity | 0.7273 | NPC78335 |
Intermediate Similarity | 0.7273 | NPC476185 |
Intermediate Similarity | 0.7273 | NPC230713 |
Intermediate Similarity | 0.7273 | NPC167576 |
Intermediate Similarity | 0.7268 | NPC316262 |
Intermediate Similarity | 0.7268 | NPC314653 |
Intermediate Similarity | 0.7268 | NPC473286 |
Intermediate Similarity | 0.7267 | NPC3732 |
Intermediate Similarity | 0.7262 | NPC242712 |
Intermediate Similarity | 0.7257 | NPC35150 |
Intermediate Similarity | 0.7257 | NPC135325 |
Intermediate Similarity | 0.7257 | NPC106328 |
Intermediate Similarity | 0.7251 | NPC90411 |
Intermediate Similarity | 0.7251 | NPC1704 |
Intermediate Similarity | 0.7251 | NPC67650 |
Intermediate Similarity | 0.7251 | NPC275734 |
Intermediate Similarity | 0.7247 | NPC1477 |
Intermediate Similarity | 0.7247 | NPC135522 |
Intermediate Similarity | 0.7247 | NPC213608 |
Intermediate Similarity | 0.7241 | NPC299011 |
Intermediate Similarity | 0.7241 | NPC130176 |
Intermediate Similarity | 0.7241 | NPC51641 |
Intermediate Similarity | 0.7241 | NPC300267 |
Intermediate Similarity | 0.7241 | NPC472033 |
Intermediate Similarity | 0.7241 | NPC99454 |
Intermediate Similarity | 0.7241 | NPC107625 |
Intermediate Similarity | 0.7241 | NPC237208 |
Intermediate Similarity | 0.7238 | NPC470810 |
Intermediate Similarity | 0.7235 | NPC124269 |
Intermediate Similarity | 0.7235 | NPC112757 |
Intermediate Similarity | 0.7232 | NPC232645 |
Intermediate Similarity | 0.7232 | NPC72958 |
Intermediate Similarity | 0.7232 | NPC474417 |
Intermediate Similarity | 0.7232 | NPC478148 |
Intermediate Similarity | 0.7232 | NPC156244 |
Intermediate Similarity | 0.7232 | NPC149085 |
Intermediate Similarity | 0.7232 | NPC149526 |
Intermediate Similarity | 0.7228 | NPC53640 |
Intermediate Similarity | 0.7225 | NPC66404 |
Intermediate Similarity | 0.7225 | NPC302181 |
Intermediate Similarity | 0.7225 | NPC95123 |
Intermediate Similarity | 0.7219 | NPC240593 |
Intermediate Similarity | 0.7216 | NPC39929 |
Intermediate Similarity | 0.7216 | NPC97028 |
Intermediate Similarity | 0.7216 | NPC158338 |
Intermediate Similarity | 0.7216 | NPC37226 |
Intermediate Similarity | 0.7216 | NPC288036 |
Intermediate Similarity | 0.7216 | NPC296030 |
Intermediate Similarity | 0.7216 | NPC317492 |
Intermediate Similarity | 0.7216 | NPC97029 |
Intermediate Similarity | 0.7216 | NPC471114 |
Intermediate Similarity | 0.7216 | NPC100985 |
Intermediate Similarity | 0.7216 | NPC65589 |
Intermediate Similarity | 0.7216 | NPC226644 |
Intermediate Similarity | 0.7213 | NPC473313 |
Intermediate Similarity | 0.7213 | NPC100849 |
Intermediate Similarity | 0.7213 | NPC472278 |
Intermediate Similarity | 0.7213 | NPC329669 |
Intermediate Similarity | 0.7213 | NPC18100 |
Intermediate Similarity | 0.7213 | NPC133065 |
Intermediate Similarity | 0.7209 | NPC171870 |
Intermediate Similarity | 0.7207 | NPC474542 |
Intermediate Similarity | 0.7202 | NPC144027 |
Intermediate Similarity | 0.7202 | NPC236974 |
Intermediate Similarity | 0.72 | NPC14875 |
Intermediate Similarity | 0.72 | NPC12148 |
Intermediate Similarity | 0.72 | NPC10990 |
Intermediate Similarity | 0.72 | NPC259632 |
Intermediate Similarity | 0.72 | NPC300988 |
Intermediate Similarity | 0.72 | NPC130581 |
Intermediate Similarity | 0.7198 | NPC96031 |
Intermediate Similarity | 0.7193 | NPC137009 |
Intermediate Similarity | 0.7193 | NPC37206 |
Intermediate Similarity | 0.7191 | NPC87708 |
Intermediate Similarity | 0.7191 | NPC67654 |
Intermediate Similarity | 0.7191 | NPC474993 |
Intermediate Similarity | 0.7189 | NPC198075 |
Intermediate Similarity | 0.7186 | NPC203817 |
Intermediate Similarity | 0.7184 | NPC98926 |
Intermediate Similarity | 0.7184 | NPC303185 |
Intermediate Similarity | 0.7184 | NPC184649 |
Intermediate Similarity | 0.7184 | NPC311144 |
Intermediate Similarity | 0.7184 | NPC472034 |
Intermediate Similarity | 0.7184 | NPC312789 |
Intermediate Similarity | 0.7184 | NPC476055 |
Intermediate Similarity | 0.7184 | NPC29577 |
Intermediate Similarity | 0.7184 | NPC155144 |
Intermediate Similarity | 0.7176 | NPC188879 |
Intermediate Similarity | 0.7175 | NPC470568 |
Intermediate Similarity | 0.7175 | NPC202595 |
Intermediate Similarity | 0.7175 | NPC295036 |
Intermediate Similarity | 0.7175 | NPC470107 |
Intermediate Similarity | 0.7175 | NPC227122 |
Intermediate Similarity | 0.7175 | NPC60413 |
Intermediate Similarity | 0.7174 | NPC472277 |
Intermediate Similarity | 0.7174 | NPC39306 |
Intermediate Similarity | 0.7174 | NPC474591 |
Intermediate Similarity | 0.7168 | NPC51106 |
Intermediate Similarity | 0.7168 | NPC73028 |
Intermediate Similarity | 0.7168 | NPC53192 |
Intermediate Similarity | 0.7168 | NPC202981 |
Intermediate Similarity | 0.7167 | NPC160015 |
Intermediate Similarity | 0.7167 | NPC247677 |
Intermediate Similarity | 0.7159 | NPC256672 |
Intermediate Similarity | 0.7159 | NPC168085 |
Intermediate Similarity | 0.7159 | NPC172329 |
Intermediate Similarity | 0.7159 | NPC2569 |
Intermediate Similarity | 0.7159 | NPC471642 |
Intermediate Similarity | 0.7159 | NPC471641 |
Intermediate Similarity | 0.7159 | NPC39195 |
Intermediate Similarity | 0.7159 | NPC7025 |
Intermediate Similarity | 0.7159 | NPC27221 |
Intermediate Similarity | 0.7159 | NPC240253 |
Intermediate Similarity | 0.7159 | NPC240622 |
Intermediate Similarity | 0.7151 | NPC169990 |
Intermediate Similarity | 0.7151 | NPC72370 |
Intermediate Similarity | 0.7151 | NPC472462 |
Intermediate Similarity | 0.7151 | NPC11056 |
Intermediate Similarity | 0.7151 | NPC28337 |
Intermediate Similarity | 0.7151 | NPC210942 |
Intermediate Similarity | 0.7143 | NPC476283 |
Intermediate Similarity | 0.7143 | NPC210826 |
Intermediate Similarity | 0.7143 | NPC187282 |
Intermediate Similarity | 0.7143 | NPC304839 |
Intermediate Similarity | 0.7143 | NPC196114 |
Intermediate Similarity | 0.7143 | NPC24136 |
Intermediate Similarity | 0.7143 | NPC220582 |
Intermediate Similarity | 0.7143 | NPC290133 |
Intermediate Similarity | 0.7135 | NPC39819 |
Intermediate Similarity | 0.7135 | NPC305965 |
Intermediate Similarity | 0.7135 | NPC230848 |
Intermediate Similarity | 0.7135 | NPC200773 |
Intermediate Similarity | 0.7135 | NPC472368 |
Intermediate Similarity | 0.7135 | NPC57380 |
Intermediate Similarity | 0.7135 | NPC258249 |
Intermediate Similarity | 0.7135 | NPC240768 |
Intermediate Similarity | 0.7135 | NPC470569 |
Intermediate Similarity | 0.7127 | NPC111969 |
Intermediate Similarity | 0.7127 | NPC296957 |
Intermediate Similarity | 0.7127 | NPC260902 |
Intermediate Similarity | 0.7127 | NPC65504 |
Intermediate Similarity | 0.7127 | NPC270044 |
Intermediate Similarity | 0.7127 | NPC272196 |
Intermediate Similarity | 0.7127 | NPC44199 |
Intermediate Similarity | 0.7126 | NPC19896 |
Molecular Weight   | 360.22 |
ALogP   | -0.8576 |
MLogP   | 2.78 |
XLogP   | 4.318 |
HDA   | 5 |
HBD   | 2 |
Rotatable Bonds   | 15 |
TPSA   | 100.99 |
RO5 Violation   | 0 |