3D structure for TACRINE(8)-4-AMINOQUINOLINE (DB04616)

656986
  -OEChem-10051720383D

70 74  0     0  0  0  0  0  0999 V2000
    4.5424    1.0069    1.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694   -1.7018   -0.7919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.3101   -0.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6561    0.6819    0.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.5680   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    2.0338   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    2.4332   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401    1.4454   -2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1786    0.0494   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306   -0.3719   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    0.0933    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -1.2745    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    2.7495    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    2.3300    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    1.7822    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.2387    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.2901    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -2.1484    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    1.7276    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.7985    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -1.7750    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -3.5086    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    1.2112    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -3.1398    1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -4.0077    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    0.4103    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8396   -0.4860   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859    1.4374    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2117   -0.3120   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4110   -1.5345   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7465    1.5274    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1137   -1.2047   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3349   -2.4127   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6879   -2.2472   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    2.6571    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    2.2951   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    3.4470   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    2.4532   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.4247   -3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210    1.7664   -3.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -0.6756   -2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    0.0244   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    2.8070    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    3.7578    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    1.7158   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    0.7744    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    2.3692   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074    3.0900    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    0.7465    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    3.2513    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    2.2863    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    1.2613   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.2724    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    2.7537    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.7337    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -0.2337    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.8081   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -1.1413    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549   -4.2091   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    2.2371    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    1.1889    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -3.5239    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -5.0744    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -0.4248   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7411    2.1674    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675   -1.7084   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    2.3084    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1792   -1.0967   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008   -3.2219   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4158   -2.9278   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 49  1  0  0  0  0
  2 10  2  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  3 64  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  2  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 65  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 34  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  2  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04616

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UNVOAAWEEGAXTN-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C(CCCCNC1=C2CCCCC2=NC2=CC=CC=C12)CCCNC1=CC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)

> <INCHI_KEY>
UNVOAAWEEGAXTN-UHFFFAOYSA-N

> <FORMULA>
C30H36N4

> <MOLECULAR_WEIGHT>
452.6336

> <EXACT_MASS>
452.293997172

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9135759056813129

> <JCHEM_AVERAGE_POLARIZABILITY>
54.49204006255528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-(quinolin-4-yl)-N8-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
6.717599491666666

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.968026304026393

> <JCHEM_POLAR_SURFACE_AREA>
49.84

> <JCHEM_REFRACTIVITY>
143.34959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for TACRINE(8)-4-AMINOQUINOLINE (DB04616)

Structure for TACRINE(8)-4-AMINOQUINOLINE (DB04616)