3D structure for Cyclobenzaprine (DB00924)

2895
  -OEChem-10051719263D

42 44  0     0  0  0  0  0  0999 V2000
   -2.9706   -2.1775    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -0.1813   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.6630   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.2320   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.7192   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.0785   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -1.8627   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.4014    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.9091    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.2973    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.2760    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.3659   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.9209   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.8873    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    3.2496    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -1.8266   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    3.2543   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -1.5905   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    3.9177   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -3.2976    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -1.0055    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.5769   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    0.2018   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -2.1243   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -1.5845   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -2.7466   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0128    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    1.6841    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -1.5585   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.4421   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -0.7174    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    3.7933    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -2.3694   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    3.7747   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -1.9517    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    4.9556   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -4.1861    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954   -3.0660    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -3.5715    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.5605    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.2369    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -1.2842    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3

> <INCHI_KEY>
JURKNVYFZMSNLP-UHFFFAOYSA-N

> <FORMULA>
C20H21N

> <MOLECULAR_WEIGHT>
275.3874

> <EXACT_MASS>
275.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982681566676571

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93902765234576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.613013258333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76073861606049

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
102.62380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-03 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 Cyclobenzaprine (DB00924)

Structure for Cyclobenzaprine (DB00924)