3D structure for Desipramine (DB01151)

2995
  -OEChem-10051719303D

42 44  0     0  0  0  0  0  0999 V2000
    0.0744   -0.0868   -0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -0.7767    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.2641    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.4527    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    1.3285   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -1.0424   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.5867   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    2.0190    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -0.8048    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.3524    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    2.0933   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -2.3103   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4234    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -1.7986    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -1.8660    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    3.4871   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -3.2847   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    4.1532   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -3.0261   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -1.2859    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.6340    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    1.9693    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.0731    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    0.1613    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.1644   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    0.2360   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -2.2172    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -0.7088    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    1.6100   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -2.5844   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.5444   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -2.4481    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    3.9581    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.6128    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    4.0477   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -4.2364   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    5.2370   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -3.7705   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -0.1297    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.8090    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.4509    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.9627   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01151

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

> <INCHI_KEY>
HCYAFALTSJYZDH-UHFFFAOYSA-N

> <FORMULA>
C18H22N2

> <MOLECULAR_WEIGHT>
266.3807

> <EXACT_MASS>
266.178298714

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990432207771537

> <JCHEM_AVERAGE_POLARIZABILITY>
31.74311947449245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.895520857

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.018711766113656

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
85.31090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Desipramine (DB01151)

Structure for Desipramine (DB01151)