Drug Information

Drug ID:  NPD2007
Drug Name:  
Molecular Formula:  C16H17N3
Canonical SMILES:  c1ccc(cc1)C(c1ccccn1)CC1=NCCN1
Standard InCHI:  InChI=1S/C16H17N3/c1-2-6-13(7-3-1)14(12-16-18-10-11-19-16)15-8-4-5-9-17-15/h1-9,14H,10-12H2,(H,18,19)
Standard InCHIKey:  TYZQFNOLWJGHRZ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2007

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
High Similarity 0.8561 NPC101165
Intermediate Similarity 0.8431 NPC470203
Intermediate Similarity 0.8366 NPC470204
Intermediate Similarity 0.8261 NPC245244
Intermediate Similarity 0.8261 NPC166424
Intermediate Similarity 0.8261 NPC146373
Intermediate Similarity 0.8255 NPC469811
Intermediate Similarity 0.8219 NPC469768
Intermediate Similarity 0.8219 NPC469783
Intermediate Similarity 0.8219 NPC469761
Intermediate Similarity 0.8219 NPC469767
Intermediate Similarity 0.8219 NPC469779
Intermediate Similarity 0.8219 NPC469784
Intermediate Similarity 0.8219 NPC469780
Intermediate Similarity 0.82 NPC321911
Intermediate Similarity 0.8194 NPC96102
Intermediate Similarity 0.8188 NPC63545
Intermediate Similarity 0.8188 NPC27740
Intermediate Similarity 0.8188 NPC143872
Intermediate Similarity 0.8169 NPC471322
Intermediate Similarity 0.8163 NPC469766
Intermediate Similarity 0.8158 NPC325903
Intermediate Similarity 0.8151 NPC73767
Intermediate Similarity 0.8148 NPC91958
Intermediate Similarity 0.8138 NPC84911
Intermediate Similarity 0.8138 NPC105127
Intermediate Similarity 0.8133 NPC201380
Intermediate Similarity 0.8133 NPC179787
Intermediate Similarity 0.8129 NPC122141
Intermediate Similarity 0.8121 NPC204141
Intermediate Similarity 0.8099 NPC282398
Intermediate Similarity 0.8092 NPC470233
Intermediate Similarity 0.8069 NPC29886
Intermediate Similarity 0.8069 NPC261195
Intermediate Similarity 0.8028 NPC475105
Intermediate Similarity 0.8028 NPC329896
Intermediate Similarity 0.8028 NPC475090
Intermediate Similarity 0.8027 NPC315348
Intermediate Similarity 0.8027 NPC316811
Intermediate Similarity 0.8027 NPC32002
Intermediate Similarity 0.8027 NPC110126
Intermediate Similarity 0.8026 NPC53947
Intermediate Similarity 0.8014 NPC251722
Intermediate Similarity 0.8014 NPC314102
Intermediate Similarity 0.7986 NPC46358
Intermediate Similarity 0.7973 NPC279081
Intermediate Similarity 0.7962 NPC225018
Intermediate Similarity 0.7958 NPC89490
Intermediate Similarity 0.7949 NPC56765
Intermediate Similarity 0.7947 NPC288838
Intermediate Similarity 0.7945 NPC325252
Intermediate Similarity 0.7941 NPC297486
Intermediate Similarity 0.7941 NPC240136
Intermediate Similarity 0.7941 NPC471402
Intermediate Similarity 0.7917 NPC82295
Intermediate Similarity 0.7895 NPC470111
Intermediate Similarity 0.7883 NPC143603
Intermediate Similarity 0.7881 NPC314372
Intermediate Similarity 0.7877 NPC198988
Intermediate Similarity 0.7867 NPC190296
Intermediate Similarity 0.7852 NPC230002
Intermediate Similarity 0.7812 NPC49217
Intermediate Similarity 0.7801 NPC476322
Intermediate Similarity 0.7799 NPC90723
Intermediate Similarity 0.7799 NPC317105
Intermediate Similarity 0.7793 NPC256893
Intermediate Similarity 0.7792 NPC40070
Intermediate Similarity 0.7792 NPC105818
Intermediate Similarity 0.7792 NPC24678
Intermediate Similarity 0.7786 NPC329825
Intermediate Similarity 0.7785 NPC88097
Intermediate Similarity 0.7771 NPC286427
Intermediate Similarity 0.7771 NPC236711
Intermediate Similarity 0.7771 NPC307191
Intermediate Similarity 0.7771 NPC216643
Intermediate Similarity 0.777 NPC150259
Intermediate Similarity 0.7763 NPC159856
Intermediate Similarity 0.7733 NPC59084
Intermediate Similarity 0.773 NPC290094
Intermediate Similarity 0.7722 NPC318065
Intermediate Similarity 0.7722 NPC206819
Intermediate Similarity 0.7722 NPC41257
Intermediate Similarity 0.7714 NPC182570
Intermediate Similarity 0.7714 NPC48564
Intermediate Similarity 0.7714 NPC265605
Intermediate Similarity 0.7703 NPC218268
Intermediate Similarity 0.7692 NPC469763
Intermediate Similarity 0.7692 NPC25008
Intermediate Similarity 0.7692 NPC469760
Intermediate Similarity 0.7692 NPC259644
Intermediate Similarity 0.7692 NPC469786
Intermediate Similarity 0.7692 NPC73952
Intermediate Similarity 0.7692 NPC469765
Intermediate Similarity 0.7683 NPC317054
Intermediate Similarity 0.7682 NPC63157
Intermediate Similarity 0.7682 NPC476454
Intermediate Similarity 0.7682 NPC473868
Intermediate Similarity 0.7679 NPC108011
Intermediate Similarity 0.7662 NPC471957
Intermediate Similarity 0.7651 NPC125746
Intermediate Similarity 0.7643 NPC80597
Intermediate Similarity 0.7643 NPC211572
Intermediate Similarity 0.7643 NPC70922
Intermediate Similarity 0.7643 NPC212376
Intermediate Similarity 0.7643 NPC75540
Intermediate Similarity 0.7643 NPC476219
Intermediate Similarity 0.7643 NPC476297
Intermediate Similarity 0.7636 NPC474958
Intermediate Similarity 0.7616 NPC115611
Intermediate Similarity 0.7616 NPC2949
Intermediate Similarity 0.761 NPC92796
Intermediate Similarity 0.761 NPC135141
Intermediate Similarity 0.7607 NPC97343
Intermediate Similarity 0.7605 NPC16659
Intermediate Similarity 0.7603 NPC69914
Intermediate Similarity 0.76 NPC169433
Intermediate Similarity 0.7595 NPC469785
Intermediate Similarity 0.7595 NPC476464
Intermediate Similarity 0.758 NPC200214
Intermediate Similarity 0.7569 NPC169625
Intermediate Similarity 0.7569 NPC202957
Intermediate Similarity 0.7562 NPC215584
Intermediate Similarity 0.7562 NPC44773
Intermediate Similarity 0.7556 NPC27802
Intermediate Similarity 0.7547 NPC469762
Intermediate Similarity 0.7545 NPC265710
Intermediate Similarity 0.7534 NPC476131
Intermediate Similarity 0.7532 NPC86288
Intermediate Similarity 0.7531 NPC280864
Intermediate Similarity 0.7531 NPC274229
Intermediate Similarity 0.7531 NPC17751
Intermediate Similarity 0.753 NPC280852
Intermediate Similarity 0.7516 NPC20144
Intermediate Similarity 0.7516 NPC216713
Intermediate Similarity 0.7516 NPC470823
Intermediate Similarity 0.7485 NPC474561
Intermediate Similarity 0.7485 NPC49954
Intermediate Similarity 0.7483 NPC22079
Intermediate Similarity 0.7469 NPC247987
Intermediate Similarity 0.7468 NPC141926
Intermediate Similarity 0.7455 NPC82331
Intermediate Similarity 0.7455 NPC201634
Intermediate Similarity 0.7438 NPC469897
Intermediate Similarity 0.7438 NPC167635
Intermediate Similarity 0.7438 NPC193740
Intermediate Similarity 0.7436 NPC21605
Intermediate Similarity 0.7432 NPC324611
Intermediate Similarity 0.7429 NPC81561
Intermediate Similarity 0.7421 NPC477815
Intermediate Similarity 0.7421 NPC34844
Intermediate Similarity 0.7419 NPC470440
Intermediate Similarity 0.7394 NPC194411
Intermediate Similarity 0.7391 NPC221786
Intermediate Similarity 0.7391 NPC474880
Intermediate Similarity 0.7391 NPC475990
Intermediate Similarity 0.7381 NPC240088
Intermediate Similarity 0.7381 NPC473380
Intermediate Similarity 0.7378 NPC160105
Intermediate Similarity 0.7362 NPC311276
Intermediate Similarity 0.7362 NPC478184
Intermediate Similarity 0.7362 NPC478182
Intermediate Similarity 0.7357 NPC476566
Intermediate Similarity 0.7357 NPC148140
Intermediate Similarity 0.7346 NPC279918
Intermediate Similarity 0.7342 NPC33421
Intermediate Similarity 0.7333 NPC201700
Intermediate Similarity 0.7333 NPC76540
Intermediate Similarity 0.7333 NPC231655
Intermediate Similarity 0.7333 NPC63751
Intermediate Similarity 0.7329 NPC250361
Intermediate Similarity 0.7329 NPC129721
Intermediate Similarity 0.732 NPC104483
Intermediate Similarity 0.7315 NPC475450
Intermediate Similarity 0.7305 NPC477611
Intermediate Similarity 0.7301 NPC282231
Intermediate Similarity 0.7286 NPC84268
Intermediate Similarity 0.7284 NPC293487
Intermediate Similarity 0.7284 NPC477591
Intermediate Similarity 0.7279 NPC471311
Intermediate Similarity 0.7279 NPC471313
Intermediate Similarity 0.7267 NPC51054
Intermediate Similarity 0.7262 NPC471579
Intermediate Similarity 0.7262 NPC37423
Intermediate Similarity 0.7262 NPC275305
Intermediate Similarity 0.7261 NPC316069
Intermediate Similarity 0.7256 NPC40779
Intermediate Similarity 0.7254 NPC162689
Intermediate Similarity 0.7254 NPC54102
Intermediate Similarity 0.725 NPC138842
Intermediate Similarity 0.7248 NPC475428
Intermediate Similarity 0.7239 NPC229173
Intermediate Similarity 0.7239 NPC131718
Intermediate Similarity 0.723 NPC473762
Intermediate Similarity 0.7202 NPC314603
Intermediate Similarity 0.7197 NPC285731
Intermediate Similarity 0.7197 NPC469525
Intermediate Similarity 0.7194 NPC235843
Intermediate Similarity 0.7181 NPC473587
Intermediate Similarity 0.7178 NPC230869
Intermediate Similarity 0.7178 NPC300238

Drug Structure

External Identifiers

TTD   DIB010558
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  251.14
ALogP  -0.6771
MLogP  2.89
XLogP  4.626
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  37.28
RO5 Violation  0