3D structure for 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE (DB07146)

11553058
  -OEChem-10051720573D

56 60  0     0  0  0  0  0  0999 V2000
   -2.8989    2.1012   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -0.2953   -0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829   -0.5965    0.6259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.6154   -0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    3.8142   -0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    0.4718    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818   -1.5790   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -0.5017   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    0.6778    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955   -1.3611   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.8372   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    1.6361   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    1.4114   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.2700   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    2.5168   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.7433    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    2.9794   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.1266   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    0.1285    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    3.9883   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -1.7925    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -1.8197   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621   -0.1577    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661   -0.1861   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -3.1499    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -3.1773   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -3.8423   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -0.7549    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1252   -0.7831   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -1.0675    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882   -0.0267    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    1.4818    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -2.2237    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -2.1088   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -1.0534   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.1093    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240    1.3153   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    1.2024    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984   -2.3342   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -0.8475   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8811   -0.4196    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    1.4272   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    1.4041    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -0.3386   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    3.2665   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    5.0283   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.2674    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -1.3163   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438    0.0791    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    0.0286   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -3.6678    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -3.7165   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -4.8992   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -0.9767    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6560   -1.0269   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6830   -1.5326    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 41  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 44  1  0  0  0  0
  5 15  2  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07146

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1CCNCC1)NC1=CC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)

> <INCHI_KEY>
QUIQCYFSBGOBKE-UHFFFAOYSA-N

> <FORMULA>
C25H26N4O

> <MOLECULAR_WEIGHT>
398.5001

> <EXACT_MASS>
398.210661474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9960693694720194

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2416314234726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.4521049836666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.239594460870252

> <JCHEM_POLAR_SURFACE_AREA>
53.330000000000005

> <JCHEM_REFRACTIVITY>
121.81299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE (DB07146)

Structure for 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE (DB07146)