3D structure for 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide (DB03534)

447018
  -OEChem-10051720173D

54 56  0     0  0  0  0  0  0999 V2000
   -0.5807    3.8863    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -0.0324   -2.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -0.8489   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.3845   -1.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -1.3633   -0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -1.3869    2.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    0.4262   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.0058   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577   -1.1312   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.0084    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    0.9827   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.7682   -2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -2.2962   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.7349   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -0.0133    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    1.6626    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.2043    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -0.2640    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542    1.2205    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    3.4207   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -2.2947    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.1720    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -0.3570    2.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    1.1140    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    0.0978    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -2.6983    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -1.1483   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -2.3740   -2.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.0062   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.3885   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    1.9812    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -1.7065   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -1.4851   -3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -2.7937   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -3.1764   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    0.8548    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446   -0.5311    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    0.5716    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.6673   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    3.2561   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    4.4168   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    3.3733   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -3.1834    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646   -1.1945    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.4687    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.3292    3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -2.7515    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -2.9095    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -3.4780   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -1.6853    2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -1.7735    3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -2.0654   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -3.0026   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609   -2.9350   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 27  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  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 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC1=C(N)C=CC(=C1)C(=O)N(C)CC1=CC2=C(C=CC=C2)N1C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3

> <INCHI_KEY>
AWTBJNJPBKTHEV-UHFFFAOYSA-N

> <FORMULA>
C22H26N4O2

> <MOLECULAR_WEIGHT>
378.4674

> <EXACT_MASS>
378.205576096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.7553918532003094e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.279949411819054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-[(N-methylacetamido)methyl]benzamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
1.5775156919999997

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.574781811804926

> <JCHEM_POLAR_SURFACE_AREA>
71.57

> <JCHEM_REFRACTIVITY>
112.91740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-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 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide (DB03534)

Structure for 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide (DB03534)