3D structure for 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine (DB02354)

445756
  -OEChem-10051719533D

57 61  0     0  0  0  0  0  0999 V2000
   -5.0742   -0.1337   -0.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    1.7872    0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.8962   -1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -2.2817   -1.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -0.0786   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604   -0.1089   -0.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700   -2.2219    0.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207    1.1789   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537    1.3724   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.7413    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.1812   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    1.2714   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    0.9896   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -0.4062    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    1.9323    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    2.1300    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -1.2673   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    1.1685   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -1.7641    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    2.2915    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553    0.3782    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -1.3134   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644   -2.3935    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0169   -0.2645    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3172   -1.6257    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.3179    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    0.6530   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.5433    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    0.4097   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961   -1.7865    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.8100    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313   -1.0640    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    1.9412   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    1.2959   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    0.5836   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    2.2419    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416    2.5704    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    1.2748   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    2.0213   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    1.5830    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    3.2634    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    2.3982    2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417    1.4374    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.4455   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -1.4245   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -2.1920   -3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.8098    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034   -3.4504    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849    0.3078    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -2.0970    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    1.6157   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -2.3168    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950    1.2015   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -2.7471    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8542   -0.3055   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109    0.8018   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.2107    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  5 47  1  0  0  0  0
  6 32  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 32  2  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  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
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(N)=N)=NC2=C1C=CC(CN1C(C)=NC3=C1C=CC=C3)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)

> <INCHI_KEY>
IRKPNOLLMNHSOU-UHFFFAOYSA-N

> <FORMULA>
C25H25N7

> <MOLECULAR_WEIGHT>
423.5129

> <EXACT_MASS>
423.217143835

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0750982402692906

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71179422026364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.0315383323333327

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.158268884670502

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156703263957

> <JCHEM_POLAR_SURFACE_AREA>
97.54

> <JCHEM_REFRACTIVITY>
138.53159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine (DB02354)

Structure for 4-{[1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl]-Amino}-Benzamidine (DB02354)