3D structure for 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine (DB08685)

7127816
  -OEChem-10051721253D

31 32  0     1  0  0  0  0  0999 V2000
   -1.1531    1.6369   -0.0536 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0479   -1.0457    0.1183 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1877    0.2616    0.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    1.3284    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    0.0303   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    0.5842   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.7668   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    0.8217   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -1.7978   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -0.2200   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    3.0293   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -2.4081    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -1.5295   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    0.0755   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    2.1302    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    1.2515    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -0.1967    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    0.1314   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    1.8387   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -2.8419    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    3.7029   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    3.2486   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    3.2758    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -2.9244   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -2.4228    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -2.9736    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -2.3558   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -0.7430   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    0.9665   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    1.0876    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    0.4468    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08685

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(C)C2=CC(CN)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3

> <INCHI_KEY>
TWGYATHIWDUKGY-UHFFFAOYSA-N

> <FORMULA>
C11H17N3

> <MOLECULAR_WEIGHT>
191.2728

> <EXACT_MASS>
191.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997073666859468

> <JCHEM_AVERAGE_POLARIZABILITY>
22.490396461495767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1435770260000002

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.509892048653741

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
61.4196

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine (DB08685)

Structure for 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine (DB08685)