Drug Information

Drug ID:  NPD1439
Drug Name:  
Molecular Formula:  C14H23N3O2
Canonical SMILES:  OC(=NCC12CCCN2CCC1)CN1CCCC1=O
Standard InCHI:  InChI=1S/C14H23N3O2/c18-12(10-16-7-1-4-13(16)19)15-11-14-5-2-8-17(14)9-3-6-14/h1-11H2,(H,15,18)
Standard InCHIKey:  AQDOLMHGTFUQLZ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1439

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.


  Similar Natural Products

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 0.7024 NPC477539
Remote Similarity 0.6795 NPC256312
Remote Similarity 0.6795 NPC161774
Remote Similarity 0.6795 NPC266888
Remote Similarity 0.6795 NPC209156
Remote Similarity 0.6753 NPC214532
Remote Similarity 0.6753 NPC196007
Remote Similarity 0.6753 NPC76297
Remote Similarity 0.6629 NPC477538
Remote Similarity 0.6386 NPC312315
Remote Similarity 0.6316 NPC128005
Remote Similarity 0.6316 NPC84182
Remote Similarity 0.631 NPC476137
Remote Similarity 0.631 NPC476156
Remote Similarity 0.631 NPC476243
Remote Similarity 0.631 NPC476117
Remote Similarity 0.6235 NPC476302
Remote Similarity 0.6235 NPC470783
Remote Similarity 0.619 NPC31756
Remote Similarity 0.6145 NPC59867
Remote Similarity 0.6133 NPC243964
Remote Similarity 0.6023 NPC472351
Remote Similarity 0.5976 NPC320221
Remote Similarity 0.5941 NPC241394
Remote Similarity 0.5938 NPC134504
Remote Similarity 0.5938 NPC47076
Remote Similarity 0.5926 NPC470781
Remote Similarity 0.5904 NPC327272
Remote Similarity 0.587 NPC237535
Remote Similarity 0.5862 NPC23984
Remote Similarity 0.5862 NPC475542
Remote Similarity 0.5854 NPC29326
Remote Similarity 0.5849 NPC471202
Remote Similarity 0.5849 NPC63191
Remote Similarity 0.5842 NPC128303
Remote Similarity 0.5795 NPC84128
Remote Similarity 0.5795 NPC53858
Remote Similarity 0.5783 NPC126186
Remote Similarity 0.5699 NPC275715
Remote Similarity 0.5684 NPC173763
Remote Similarity 0.5684 NPC62263
Remote Similarity 0.5684 NPC471098
Remote Similarity 0.5657 NPC220234
Remote Similarity 0.5647 NPC470782
Remote Similarity 0.5638 NPC475801
Remote Similarity 0.5638 NPC474593

Drug Structure

External Identifiers

TTD   DIB015534
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   177932
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  265.18
ALogP  -1.6857
MLogP  2.45
XLogP  0.316
HDA  5
HBD  1
Rotatable Bonds  5
TPSA  56.14
RO5 Violation  0