Drug ID:   | NPD4637 |
Drug Name:   | |
Molecular Formula:   | C21H27N3 |
Canonical SMILES:   | C[C@@H]1CN(CCCn2c3ccccc3c3c2cccc3)C[C@@H](N1)C |
Standard InCHI:   | InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+ |
Standard InCHIKey:   | GUDVQJXODNJRIJ-CALCHBBNSA-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 | 0.9124 | NPC325252 |
High Similarity | 0.9103 | NPC476219 |
High Similarity | 0.9065 | NPC88097 |
High Similarity | 0.9051 | NPC198988 |
High Similarity | 0.8973 | NPC476297 |
High Similarity | 0.8936 | NPC473868 |
High Similarity | 0.8936 | NPC63157 |
High Similarity | 0.8873 | NPC20144 |
High Similarity | 0.8865 | NPC115611 |
High Similarity | 0.8865 | NPC59084 |
High Similarity | 0.8792 | NPC475990 |
High Similarity | 0.8792 | NPC221786 |
High Similarity | 0.8792 | NPC474880 |
High Similarity | 0.8767 | NPC40070 |
High Similarity | 0.8759 | NPC21605 |
High Similarity | 0.8732 | NPC2949 |
High Similarity | 0.8714 | NPC218268 |
High Similarity | 0.8649 | NPC325903 |
High Similarity | 0.8639 | NPC33421 |
High Similarity | 0.8621 | NPC204141 |
High Similarity | 0.8609 | NPC229173 |
High Similarity | 0.8571 | NPC321911 |
High Similarity | 0.8561 | NPC475450 |
High Similarity | 0.8543 | NPC56765 |
High Similarity | 0.8531 | NPC110126 |
High Similarity | 0.8531 | NPC73767 |
High Similarity | 0.8531 | NPC104483 |
High Similarity | 0.8521 | NPC251722 |
High Similarity | 0.8521 | NPC314102 |
High Similarity | 0.8503 | NPC201380 |
High Similarity | 0.8503 | NPC179787 |
High Similarity | 0.8503 | NPC469811 |
Intermediate Similarity | 0.8493 | NPC470440 |
Intermediate Similarity | 0.8489 | NPC22079 |
Intermediate Similarity | 0.8472 | NPC469784 |
Intermediate Similarity | 0.8472 | NPC469779 |
Intermediate Similarity | 0.8472 | NPC469780 |
Intermediate Similarity | 0.8472 | NPC469767 |
Intermediate Similarity | 0.8472 | NPC469783 |
Intermediate Similarity | 0.8472 | NPC469768 |
Intermediate Similarity | 0.8472 | NPC469761 |
Intermediate Similarity | 0.8472 | NPC284635 |
Intermediate Similarity | 0.8467 | NPC250361 |
Intermediate Similarity | 0.8435 | NPC63545 |
Intermediate Similarity | 0.8417 | NPC473587 |
Intermediate Similarity | 0.8414 | NPC469766 |
Intermediate Similarity | 0.8392 | NPC105127 |
Intermediate Similarity | 0.8392 | NPC84911 |
Intermediate Similarity | 0.8389 | NPC53947 |
Intermediate Similarity | 0.8377 | NPC317105 |
Intermediate Similarity | 0.8369 | NPC473930 |
Intermediate Similarity | 0.8357 | NPC475428 |
Intermediate Similarity | 0.8345 | NPC473762 |
Intermediate Similarity | 0.8333 | NPC470233 |
Intermediate Similarity | 0.8323 | NPC195507 |
Intermediate Similarity | 0.8323 | NPC2165 |
Intermediate Similarity | 0.8322 | NPC261195 |
Intermediate Similarity | 0.8322 | NPC29886 |
Intermediate Similarity | 0.8322 | NPC96102 |
Intermediate Similarity | 0.8311 | NPC288838 |
Intermediate Similarity | 0.8301 | NPC318065 |
Intermediate Similarity | 0.8301 | NPC206819 |
Intermediate Similarity | 0.8298 | NPC179365 |
Intermediate Similarity | 0.8284 | NPC162689 |
Intermediate Similarity | 0.8284 | NPC54102 |
Intermediate Similarity | 0.828 | NPC474897 |
Intermediate Similarity | 0.8264 | NPC150259 |
Intermediate Similarity | 0.8258 | NPC271797 |
Intermediate Similarity | 0.8258 | NPC21174 |
Intermediate Similarity | 0.8209 | NPC81561 |
Intermediate Similarity | 0.8194 | NPC470203 |
Intermediate Similarity | 0.8188 | NPC122718 |
Intermediate Similarity | 0.8187 | NPC280852 |
Intermediate Similarity | 0.8182 | NPC41257 |
Intermediate Similarity | 0.8175 | NPC41174 |
Intermediate Similarity | 0.8134 | NPC148140 |
Intermediate Similarity | 0.8133 | NPC470111 |
Intermediate Similarity | 0.8129 | NPC255229 |
Intermediate Similarity | 0.8129 | NPC122141 |
Intermediate Similarity | 0.8129 | NPC44773 |
Intermediate Similarity | 0.8129 | NPC215584 |
Intermediate Similarity | 0.8129 | NPC81229 |
Intermediate Similarity | 0.8129 | NPC470204 |
Intermediate Similarity | 0.8121 | NPC314372 |
Intermediate Similarity | 0.8117 | NPC216643 |
Intermediate Similarity | 0.8117 | NPC286427 |
Intermediate Similarity | 0.8117 | NPC236711 |
Intermediate Similarity | 0.8108 | NPC190296 |
Intermediate Similarity | 0.8095 | NPC279081 |
Intermediate Similarity | 0.8075 | NPC474958 |
Intermediate Similarity | 0.8042 | NPC82295 |
Intermediate Similarity | 0.8027 | NPC312092 |
Intermediate Similarity | 0.8026 | NPC24678 |
Intermediate Similarity | 0.8026 | NPC105818 |
Intermediate Similarity | 0.8025 | NPC478182 |
Intermediate Similarity | 0.8025 | NPC90723 |
Intermediate Similarity | 0.8025 | NPC478184 |
Intermediate Similarity | 0.8014 | NPC125746 |
Intermediate Similarity | 0.8 | NPC82331 |
Intermediate Similarity | 0.8 | NPC476566 |
Intermediate Similarity | 0.8 | NPC469525 |
Intermediate Similarity | 0.7987 | NPC317430 |
Intermediate Similarity | 0.7973 | NPC230002 |
Intermediate Similarity | 0.7962 | NPC225018 |
Intermediate Similarity | 0.7962 | NPC194881 |
Intermediate Similarity | 0.7961 | NPC2272 |
Intermediate Similarity | 0.7961 | NPC37548 |
Intermediate Similarity | 0.795 | NPC472123 |
Intermediate Similarity | 0.795 | NPC161861 |
Intermediate Similarity | 0.7949 | NPC135141 |
Intermediate Similarity | 0.7949 | NPC92796 |
Intermediate Similarity | 0.7947 | NPC143872 |
Intermediate Similarity | 0.7947 | NPC478186 |
Intermediate Similarity | 0.7939 | NPC472109 |
Intermediate Similarity | 0.7939 | NPC472110 |
Intermediate Similarity | 0.7937 | NPC194411 |
Intermediate Similarity | 0.7935 | NPC476464 |
Intermediate Similarity | 0.7929 | NPC27740 |
Intermediate Similarity | 0.7922 | NPC469760 |
Intermediate Similarity | 0.7922 | NPC469786 |
Intermediate Similarity | 0.7922 | NPC73952 |
Intermediate Similarity | 0.7922 | NPC200214 |
Intermediate Similarity | 0.7922 | NPC469763 |
Intermediate Similarity | 0.7922 | NPC469765 |
Intermediate Similarity | 0.7922 | NPC25008 |
Intermediate Similarity | 0.7922 | NPC259644 |
Intermediate Similarity | 0.7911 | NPC247987 |
Intermediate Similarity | 0.7901 | NPC329688 |
Intermediate Similarity | 0.7901 | NPC189812 |
Intermediate Similarity | 0.7899 | NPC215519 |
Intermediate Similarity | 0.7895 | NPC471957 |
Intermediate Similarity | 0.7895 | NPC477134 |
Intermediate Similarity | 0.7892 | NPC472294 |
Intermediate Similarity | 0.7881 | NPC159856 |
Intermediate Similarity | 0.7875 | NPC63751 |
Intermediate Similarity | 0.7871 | NPC75540 |
Intermediate Similarity | 0.7871 | NPC212376 |
Intermediate Similarity | 0.7871 | NPC70922 |
Intermediate Similarity | 0.7871 | NPC211572 |
Intermediate Similarity | 0.7871 | NPC80597 |
Intermediate Similarity | 0.7857 | NPC46358 |
Intermediate Similarity | 0.7844 | NPC133003 |
Intermediate Similarity | 0.7838 | NPC169433 |
Intermediate Similarity | 0.7834 | NPC293487 |
Intermediate Similarity | 0.7834 | NPC6436 |
Intermediate Similarity | 0.7834 | NPC477591 |
Intermediate Similarity | 0.7831 | NPC470205 |
Intermediate Similarity | 0.7821 | NPC51054 |
Intermediate Similarity | 0.7815 | NPC242556 |
Intermediate Similarity | 0.7791 | NPC275305 |
Intermediate Similarity | 0.7791 | NPC37423 |
Intermediate Similarity | 0.7756 | NPC34844 |
Intermediate Similarity | 0.7756 | NPC38736 |
Intermediate Similarity | 0.7756 | NPC470507 |
Intermediate Similarity | 0.775 | NPC274229 |
Intermediate Similarity | 0.7746 | NPC245244 |
Intermediate Similarity | 0.7746 | NPC146373 |
Intermediate Similarity | 0.7746 | NPC166424 |
Intermediate Similarity | 0.7742 | NPC470823 |
Intermediate Similarity | 0.7727 | NPC187951 |
Intermediate Similarity | 0.7714 | NPC182570 |
Intermediate Similarity | 0.7714 | NPC48564 |
Intermediate Similarity | 0.7714 | NPC265605 |
Intermediate Similarity | 0.7707 | NPC469785 |
Intermediate Similarity | 0.7707 | NPC285469 |
Intermediate Similarity | 0.7702 | NPC474561 |
Intermediate Similarity | 0.7702 | NPC49954 |
Intermediate Similarity | 0.7702 | NPC478183 |
Intermediate Similarity | 0.7697 | NPC68354 |
Intermediate Similarity | 0.7692 | NPC141926 |
Intermediate Similarity | 0.7692 | NPC135601 |
Intermediate Similarity | 0.7692 | NPC17273 |
Intermediate Similarity | 0.7692 | NPC141612 |
Intermediate Similarity | 0.7692 | NPC281094 |
Intermediate Similarity | 0.7683 | NPC471579 |
Intermediate Similarity | 0.7677 | NPC148592 |
Intermediate Similarity | 0.7661 | NPC231536 |
Intermediate Similarity | 0.7658 | NPC129721 |
Intermediate Similarity | 0.7658 | NPC469762 |
Intermediate Similarity | 0.7651 | NPC215795 |
Intermediate Similarity | 0.7651 | NPC176199 |
Intermediate Similarity | 0.7643 | NPC475915 |
Intermediate Similarity | 0.7636 | NPC472122 |
Intermediate Similarity | 0.7636 | NPC24594 |
Intermediate Similarity | 0.7633 | NPC15102 |
Intermediate Similarity | 0.7633 | NPC99939 |
Intermediate Similarity | 0.7633 | NPC308931 |
Intermediate Similarity | 0.7628 | NPC216713 |
Intermediate Similarity | 0.7625 | NPC478185 |
Intermediate Similarity | 0.7625 | NPC282231 |
Intermediate Similarity | 0.7622 | NPC477611 |
Intermediate Similarity | 0.7619 | NPC139291 |
Intermediate Similarity | 0.7619 | NPC472108 |
Intermediate Similarity | 0.7616 | NPC238499 |
Intermediate Similarity | 0.7613 | NPC124005 |
Intermediate Similarity | 0.7607 | NPC91895 |
Intermediate Similarity | 0.7607 | NPC97343 |
Intermediate Similarity | 0.7605 | NPC314919 |
Intermediate Similarity | 0.7603 | NPC282398 |
Intermediate Similarity | 0.7593 | NPC56233 |
Molecular Weight   | 321.22 |
ALogP   | -0.6338 |
MLogP   | 3.44 |
XLogP   | 4.852 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 6 |
TPSA   | 20.2 |
RO5 Violation   | 0 |