Drug ID:   | NPD1304 |
Drug Name:   | |
Molecular Formula:   | C14H16N2O |
Canonical SMILES:   | COc1ccc2c(c1)c(c[nH]2)C1=CCNCC1 |
Standard InCHI:   | InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3 |
Standard InCHIKey:   | KRVMLPUDAOWOGN-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 |
---|---|---|
High Similarity | 0.9825 | NPC76748 |
High Similarity | 0.9767 | NPC92111 |
High Similarity | 0.9766 | NPC296527 |
High Similarity | 0.9655 | NPC307963 |
High Similarity | 0.936 | NPC176127 |
High Similarity | 0.9326 | NPC251090 |
High Similarity | 0.9227 | NPC176538 |
High Similarity | 0.8984 | NPC476465 |
High Similarity | 0.8983 | NPC171171 |
High Similarity | 0.8977 | NPC204717 |
High Similarity | 0.8927 | NPC314002 |
High Similarity | 0.892 | NPC220765 |
High Similarity | 0.8901 | NPC13880 |
High Similarity | 0.8848 | NPC266931 |
High Similarity | 0.8842 | NPC208284 |
High Similarity | 0.8824 | NPC285558 |
High Similarity | 0.8764 | NPC84478 |
High Similarity | 0.8736 | NPC99666 |
High Similarity | 0.8698 | NPC316981 |
High Similarity | 0.8693 | NPC184964 |
High Similarity | 0.8663 | NPC232727 |
High Similarity | 0.861 | NPC315957 |
High Similarity | 0.861 | NPC329793 |
High Similarity | 0.8571 | NPC476138 |
High Similarity | 0.8571 | NPC245816 |
High Similarity | 0.8511 | NPC19872 |
High Similarity | 0.8511 | NPC121772 |
Intermediate Similarity | 0.8449 | NPC156704 |
Intermediate Similarity | 0.8449 | NPC77555 |
Intermediate Similarity | 0.8418 | NPC470549 |
Intermediate Similarity | 0.8394 | NPC82548 |
Intermediate Similarity | 0.8376 | NPC170114 |
Intermediate Similarity | 0.8342 | NPC131017 |
Intermediate Similarity | 0.8315 | NPC46580 |
Intermediate Similarity | 0.8308 | NPC167860 |
Intermediate Similarity | 0.8308 | NPC123976 |
Intermediate Similarity | 0.827 | NPC32771 |
Intermediate Similarity | 0.8256 | NPC185782 |
Intermediate Similarity | 0.8238 | NPC475070 |
Intermediate Similarity | 0.8223 | NPC26679 |
Intermediate Similarity | 0.822 | NPC315491 |
Intermediate Similarity | 0.822 | NPC45459 |
Intermediate Similarity | 0.8214 | NPC471304 |
Intermediate Similarity | 0.8214 | NPC11464 |
Intermediate Similarity | 0.8201 | NPC242209 |
Intermediate Similarity | 0.8191 | NPC106937 |
Intermediate Similarity | 0.8187 | NPC223427 |
Intermediate Similarity | 0.8187 | NPC475774 |
Intermediate Similarity | 0.8187 | NPC162484 |
Intermediate Similarity | 0.8172 | NPC242928 |
Intermediate Similarity | 0.8125 | NPC213308 |
Intermediate Similarity | 0.8125 | NPC329747 |
Intermediate Similarity | 0.809 | NPC476287 |
Intermediate Similarity | 0.8079 | NPC310118 |
Intermediate Similarity | 0.8069 | NPC193267 |
Intermediate Similarity | 0.8069 | NPC213530 |
Intermediate Similarity | 0.8068 | NPC131718 |
Intermediate Similarity | 0.8053 | NPC326634 |
Intermediate Similarity | 0.8043 | NPC474798 |
Intermediate Similarity | 0.8041 | NPC135887 |
Intermediate Similarity | 0.8041 | NPC199277 |
Intermediate Similarity | 0.804 | NPC94157 |
Intermediate Similarity | 0.8033 | NPC72980 |
Intermediate Similarity | 0.8033 | NPC88363 |
Intermediate Similarity | 0.8031 | NPC234197 |
Intermediate Similarity | 0.803 | NPC5145 |
Intermediate Similarity | 0.8023 | NPC282231 |
Intermediate Similarity | 0.801 | NPC222018 |
Intermediate Similarity | 0.801 | NPC470799 |
Intermediate Similarity | 0.801 | NPC8022 |
Intermediate Similarity | 0.8 | NPC478074 |
Intermediate Similarity | 0.799 | NPC60621 |
Intermediate Similarity | 0.7989 | NPC49954 |
Intermediate Similarity | 0.7989 | NPC474561 |
Intermediate Similarity | 0.798 | NPC74360 |
Intermediate Similarity | 0.7979 | NPC287437 |
Intermediate Similarity | 0.7978 | NPC96890 |
Intermediate Similarity | 0.7978 | NPC102423 |
Intermediate Similarity | 0.797 | NPC193777 |
Intermediate Similarity | 0.797 | NPC88008 |
Intermediate Similarity | 0.7969 | NPC267928 |
Intermediate Similarity | 0.7966 | NPC279918 |
Intermediate Similarity | 0.7962 | NPC295228 |
Intermediate Similarity | 0.7959 | NPC118832 |
Intermediate Similarity | 0.7959 | NPC165349 |
Intermediate Similarity | 0.7959 | NPC47059 |
Intermediate Similarity | 0.7959 | NPC264166 |
Intermediate Similarity | 0.7959 | NPC274291 |
Intermediate Similarity | 0.7959 | NPC329708 |
Intermediate Similarity | 0.7957 | NPC284678 |
Intermediate Similarity | 0.7947 | NPC195268 |
Intermediate Similarity | 0.7947 | NPC133140 |
Intermediate Similarity | 0.7931 | NPC96321 |
Intermediate Similarity | 0.7927 | NPC72211 |
Intermediate Similarity | 0.7923 | NPC224764 |
Intermediate Similarity | 0.7919 | NPC300156 |
Intermediate Similarity | 0.7919 | NPC45190 |
Intermediate Similarity | 0.7917 | NPC70259 |
Intermediate Similarity | 0.7912 | NPC313791 |
Intermediate Similarity | 0.791 | NPC230869 |
Intermediate Similarity | 0.791 | NPC477610 |
Intermediate Similarity | 0.791 | NPC162530 |
Intermediate Similarity | 0.7905 | NPC469554 |
Intermediate Similarity | 0.7892 | NPC292958 |
Intermediate Similarity | 0.7889 | NPC174758 |
Intermediate Similarity | 0.7889 | NPC201697 |
Intermediate Similarity | 0.7889 | NPC54988 |
Intermediate Similarity | 0.7889 | NPC174672 |
Intermediate Similarity | 0.7887 | NPC476167 |
Intermediate Similarity | 0.7887 | NPC128823 |
Intermediate Similarity | 0.7886 | NPC26872 |
Intermediate Similarity | 0.7885 | NPC110151 |
Intermediate Similarity | 0.7877 | NPC311276 |
Intermediate Similarity | 0.7876 | NPC70956 |
Intermediate Similarity | 0.7876 | NPC243834 |
Intermediate Similarity | 0.7865 | NPC43787 |
Intermediate Similarity | 0.7865 | NPC276517 |
Intermediate Similarity | 0.7865 | NPC205934 |
Intermediate Similarity | 0.7864 | NPC280272 |
Intermediate Similarity | 0.7853 | NPC324149 |
Intermediate Similarity | 0.7846 | NPC249040 |
Intermediate Similarity | 0.7845 | NPC63751 |
Intermediate Similarity | 0.7839 | NPC475910 |
Intermediate Similarity | 0.7839 | NPC171787 |
Intermediate Similarity | 0.7838 | NPC42979 |
Intermediate Similarity | 0.7835 | NPC192315 |
Intermediate Similarity | 0.7828 | NPC472111 |
Intermediate Similarity | 0.7826 | NPC122436 |
Intermediate Similarity | 0.7821 | NPC177404 |
Intermediate Similarity | 0.782 | NPC101543 |
Intermediate Similarity | 0.7812 | NPC84853 |
Intermediate Similarity | 0.78 | NPC476116 |
Intermediate Similarity | 0.7795 | NPC476582 |
Intermediate Similarity | 0.7795 | NPC4071 |
Intermediate Similarity | 0.7795 | NPC476578 |
Intermediate Similarity | 0.7794 | NPC304926 |
Intermediate Similarity | 0.7794 | NPC476041 |
Intermediate Similarity | 0.7789 | NPC246700 |
Intermediate Similarity | 0.7789 | NPC128751 |
Intermediate Similarity | 0.7784 | NPC469765 |
Intermediate Similarity | 0.7784 | NPC259644 |
Intermediate Similarity | 0.7784 | NPC25008 |
Intermediate Similarity | 0.7784 | NPC469763 |
Intermediate Similarity | 0.7784 | NPC469786 |
Intermediate Similarity | 0.7784 | NPC73952 |
Intermediate Similarity | 0.7784 | NPC469760 |
Intermediate Similarity | 0.7783 | NPC180504 |
Intermediate Similarity | 0.7778 | NPC194640 |
Intermediate Similarity | 0.7772 | NPC219087 |
Intermediate Similarity | 0.7772 | NPC48353 |
Intermediate Similarity | 0.7767 | NPC472099 |
Intermediate Similarity | 0.7767 | NPC132642 |
Intermediate Similarity | 0.7762 | NPC314954 |
Intermediate Similarity | 0.7756 | NPC477609 |
Intermediate Similarity | 0.7755 | NPC477019 |
Intermediate Similarity | 0.775 | NPC287208 |
Intermediate Similarity | 0.7749 | NPC106833 |
Intermediate Similarity | 0.7749 | NPC469497 |
Intermediate Similarity | 0.774 | NPC70922 |
Intermediate Similarity | 0.774 | NPC75540 |
Intermediate Similarity | 0.774 | NPC212376 |
Intermediate Similarity | 0.774 | NPC211572 |
Intermediate Similarity | 0.774 | NPC80597 |
Intermediate Similarity | 0.7739 | NPC323345 |
Intermediate Similarity | 0.7739 | NPC470164 |
Intermediate Similarity | 0.7734 | NPC471080 |
Intermediate Similarity | 0.7734 | NPC469592 |
Intermediate Similarity | 0.7721 | NPC11408 |
Intermediate Similarity | 0.7714 | NPC157931 |
Intermediate Similarity | 0.77 | NPC193238 |
Intermediate Similarity | 0.77 | NPC313189 |
Intermediate Similarity | 0.7697 | NPC469785 |
Intermediate Similarity | 0.7692 | NPC160105 |
Intermediate Similarity | 0.7688 | NPC476581 |
Intermediate Similarity | 0.7688 | NPC248454 |
Intermediate Similarity | 0.7688 | NPC36229 |
Intermediate Similarity | 0.7688 | NPC16452 |
Intermediate Similarity | 0.768 | NPC118511 |
Intermediate Similarity | 0.7677 | NPC291535 |
Intermediate Similarity | 0.7677 | NPC475085 |
Intermediate Similarity | 0.7677 | NPC475112 |
Intermediate Similarity | 0.7677 | NPC211813 |
Intermediate Similarity | 0.7674 | NPC15801 |
Intermediate Similarity | 0.767 | NPC303658 |
Intermediate Similarity | 0.767 | NPC24678 |
Intermediate Similarity | 0.767 | NPC105818 |
Intermediate Similarity | 0.7667 | NPC153467 |
Intermediate Similarity | 0.7659 | NPC274982 |
Intermediate Similarity | 0.7659 | NPC288349 |
Intermediate Similarity | 0.7654 | NPC26850 |
Intermediate Similarity | 0.7654 | NPC469762 |
Intermediate Similarity | 0.765 | NPC217554 |
Intermediate Similarity | 0.7644 | NPC159856 |
Intermediate Similarity | 0.7644 | NPC314372 |
Intermediate Similarity | 0.7641 | NPC194967 |
Intermediate Similarity | 0.7638 | NPC476098 |
Intermediate Similarity | 0.7632 | NPC163421 |
Intermediate Similarity | 0.7632 | NPC188387 |
Intermediate Similarity | 0.763 | NPC478078 |
Intermediate Similarity | 0.763 | NPC190296 |
Molecular Weight   | 228.13 |
ALogP   | -0.3416 |
MLogP   | 2.67 |
XLogP   | 1.335 |
HDA   | 2 |
HBD   | 2 |
Rotatable Bonds   | 3 |
TPSA   | 37.05 |
RO5 Violation   | 0 |