3D structure for N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE (DB07994)

11633167
  -OEChem-10051721123D

55 59  0     0  0  0  0  0  0999 V2000
   -1.5984    2.1560    0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.0230   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.2704    0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -3.9279   -0.7220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    3.2294    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -2.6440   -2.1259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    1.1258    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    0.5087    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.7727    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.1682    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -0.8376   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.5285    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.8065    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    0.1154   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.5391   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    2.4234   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    1.7443    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425    2.7639    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423    1.4312    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7682   -0.5392   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079   -1.8526   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -2.2470    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    2.6240   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -2.9627   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063    2.2964   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -2.5885    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -3.5758    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    1.0876   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -4.2101    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    0.8150   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    2.9294    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658    1.7483   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.8434    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -1.2249    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -0.0496    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -1.3169   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    3.1943   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    2.7625    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    3.7792   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    2.1961    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -2.8928   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   -0.0979   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -1.0165   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676   -2.6799   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.1772   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    3.7108   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -2.0988    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -3.8414    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.3699   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458   -4.9873    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -3.1605   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -2.3668   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -0.1229   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    3.6899    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4298    1.5571   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 41  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 43  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  2  0  0  0  0
  5 25  1  0  0  0  0
  5 31  2  0  0  0  0
  6 24  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC=C1NCC1=C(OCC2=NC=CC=C2)C=CC(=C1)C1=CC2=C(C=CN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)

> <INCHI_KEY>
KMBPJSHPAXOXBT-UHFFFAOYSA-N

> <FORMULA>
C26H23N5O

> <MOLECULAR_WEIGHT>
421.4937

> <EXACT_MASS>
421.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9276138976379845

> <JCHEM_AVERAGE_POLARIZABILITY>
47.194005017202954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[5-(1H-indol-6-yl)-2-[(pyridin-2-yl)methoxy]phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.8949448796666672

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.296070087586386

> <JCHEM_PKA_STRONGEST_BASIC>
7.104052302269503

> <JCHEM_POLAR_SURFACE_AREA>
88.85

> <JCHEM_REFRACTIVITY>
128.3408

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-04 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 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE (DB07994)

Structure for N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE (DB07994)