3D structure for RS-88390 (CVT-2514)

46781189
  -OEChem-02201918543D

61 63  0     1  0  0  0  0  0999 V2000
   -5.4847    2.8743    1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    0.1526    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    1.6392    0.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.5676    1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    1.7205    0.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    1.7269   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.0570   -0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    1.0211    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.8698   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    0.5782    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    2.4281   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.1432    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    1.3029   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295    2.4084    0.1735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9151    1.1708   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    1.0426   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -0.4664   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3188   -0.3566   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963   -1.0920    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -1.1426   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -0.8724   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -1.6079    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    0.3081   -2.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.2251    1.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983   -2.0025    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -1.4981    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -1.5995   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -3.3195    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763   -2.9166   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945   -3.7766   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.6260    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    3.3532   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.6635    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    0.1286    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.1775   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.0943    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    3.3227   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.7895   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.3721    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    3.0292    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.4296   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    2.1085   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388    3.2079   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    0.8340   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    1.4128   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    3.6919    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -0.0472   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388   -0.7964   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2718   -2.0960    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    0.4150   -2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    1.3157   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296   -0.2820   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -2.0688    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -1.4355    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -0.3251    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   -1.8995    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -0.9436   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -4.0001    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2531   -3.2730   -2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836   -4.8022   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -2.2961    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 46  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  4 61  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 47  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  2  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)COC2=CC=CC=C2O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)

> <INCHI_KEY>
JQTKNELUBGGUKI-UHFFFAOYSA-N

> <FORMULA>
C23H31N3O4

> <MOLECULAR_WEIGHT>
413.518

> <EXACT_MASS>
413.23145649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31778221304453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl}acetamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.6865663726666673

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.60018988788558

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.952982008180985

> <JCHEM_PKA_STRONGEST_BASIC>
6.768693267619049

> <JCHEM_POLAR_SURFACE_AREA>
85.27

> <JCHEM_REFRACTIVITY>
118.97810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic 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 RS-88390 (CVT-2514)

Structure for RS-88390 (CVT-2514)