Drug ID:   | NPD872 |
Drug Name:   | Rimantadine Hydrochloride |
Molecular Formula:   | C12H21N.ClH |
Canonical SMILES:   | CC(C12CC3CC(C2)CC(C1)C3)N.Cl |
Standard InCHI:   | InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H |
Standard InCHIKey:   | OZBDFBJXRJWNAV-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.7288 | NPC53276 |
Intermediate Similarity | 0.7167 | NPC469970 |
Remote Similarity | 0.6825 | NPC271640 |
Remote Similarity | 0.6727 | NPC472828 |
Remote Similarity | 0.661 | NPC21781 |
Remote Similarity | 0.6515 | NPC110615 |
Remote Similarity | 0.62 | NPC15231 |
Remote Similarity | 0.6143 | NPC25110 |
Remote Similarity | 0.6047 | NPC313882 |
Remote Similarity | 0.6038 | NPC181141 |
Remote Similarity | 0.5965 | NPC212905 |
Remote Similarity | 0.589 | NPC211322 |
Remote Similarity | 0.5814 | NPC8576 |
Remote Similarity | 0.58 | NPC167301 |
Remote Similarity | 0.5781 | NPC477740 |
Remote Similarity | 0.5735 | NPC245223 |
Remote Similarity | 0.5735 | NPC124384 |
Remote Similarity | 0.5652 | NPC473442 |
Remote Similarity | 0.5652 | NPC120167 |
Remote Similarity | 0.5634 | NPC17770 |
Remote Similarity | 0.5614 | NPC472829 |
Remote Similarity | 0.56 | NPC473035 |
Remote Similarity | 0.56 | NPC12035 |
Molecular Weight   | 179.17 |
ALogP   | -0.8863 |
MLogP   | 2.67 |
XLogP   | 3.578 |
HDA   | 1 |
HBD   | 1 |
Rotatable Bonds   | 3 |
TPSA   | 26.02 |
RO5 Violation   | 0 |