3D structure for 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole (DB04011)

448202
  -OEChem-10051722013D

63 68  0     0  0  0  0  0  0999 V2000
   -6.9150    0.6324   -0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1382    2.4219   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -0.2737   -0.2532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -2.3713    0.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    0.2239    0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -1.7593   -0.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5362    1.8847    0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    1.6884   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325    0.8710    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010    2.0706   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1541    1.2784    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692   -0.1598    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5020    2.8367   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.3668   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -0.4694   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -1.4955    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -1.7860    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -2.3168    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -1.4375    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -1.5708   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -0.6345    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.4453    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.8658   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -2.8196   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.4945   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -2.9859   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.1147   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -0.3919   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    1.2086    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585    1.2898    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.1958   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    1.7963    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198    1.3668   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    3.0307    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    1.3508   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    2.5719   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2665    1.6610    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7969   -0.0219    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8920    1.2390   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3847    2.9246   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7009    1.5406    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6690    0.4211    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0715    2.0414   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4900    3.7126   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0406    3.1335    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582    1.3889   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435   -1.9192    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497   -3.3403    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.5812   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.5349    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507   -3.6904   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2136    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.9599   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -1.2422   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    1.6190    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8039   -0.2340   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    2.6431    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465    1.9307   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    1.4400   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8440    0.3253   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150    3.3790    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    2.7822    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    3.8778    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 25  1  0  0  0  0
  5 52  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  2  0  0  0  0
  7 30  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  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 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NC2=C(N1)C=C(C=C2)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)

> <INCHI_KEY>
VMCOQLKKSNQANE-UHFFFAOYSA-N

> <FORMULA>
C27H29N7

> <MOLECULAR_WEIGHT>
451.5661

> <EXACT_MASS>
451.248443963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.946946426713291

> <JCHEM_AVERAGE_POLARIZABILITY>
54.88385674049175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl-4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.658509977

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.140015719395224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.29778951780694

> <JCHEM_PKA_STRONGEST_BASIC>
7.874539187043461

> <JCHEM_POLAR_SURFACE_AREA>
67.08

> <JCHEM_REFRACTIVITY>
158.98949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-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'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole (DB04011)

Structure for 2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole (DB04011)