3D structure for (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone (DB03062)

446386
  -OEChem-10051720083D

54 57  0     0  0  0  0  0  0999 V2000
   -3.8855   -0.7467   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -2.0289    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    2.6853   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -0.3863    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    2.4428   -0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818    0.5563    0.8082 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    2.6115   -0.7087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -1.3967    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -0.0131    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -1.8001   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -2.3514    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.3303    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -1.1998    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.2328    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -1.3738   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -3.1007   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427   -3.6681   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    0.8835    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427    1.5691    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -4.0335   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -0.5624   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236    1.5236    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1562    0.4527   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5022    2.0323    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    3.6309   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    0.8659    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481    0.1845    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.6582   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010    1.1407    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075    2.3269    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968   -0.1928    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -1.2852    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -3.2449    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -2.1342   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.2585   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -2.3878   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.3765   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -4.4290    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.2742    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.3585    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    1.7324    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -0.4820    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -5.0629   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -1.5698   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -0.4751   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3913    2.5818   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336    4.0591   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    4.3503   -0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    3.3586   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726    0.2338    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168   -0.7550    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    1.9146   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158    0.9630    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306    3.1051    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 28  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

> <INCHI_KEY>
VZBQJKIOAOUYJL-UHFFFAOYSA-N

> <FORMULA>
C23H24N4O3

> <MOLECULAR_WEIGHT>
404.4617

> <EXACT_MASS>
404.184840654

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9848806209332499

> <JCHEM_AVERAGE_POLARIZABILITY>
44.88277128062604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{[3-methyl-2-(1-methyl-1H-imidazole-2-carbonyl)-1-benzofuran-4-yl]oxy}propyl)[(pyridin-3-yl)methyl]amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.5525814456666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.788321910353408

> <JCHEM_POLAR_SURFACE_AREA>
82.18

> <JCHEM_REFRACTIVITY>
114.23069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-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 (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone (DB03062)

Structure for (1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone (DB03062)