3D structure for N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE (DB07279)

9820034
  -OEChem-10051720593D

55 56  0     1  0  0  0  0  0999 V2000
   -0.9516    1.6170   -1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    0.4548    0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.2869   -0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    0.5192   -1.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -2.2128    2.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -2.0721   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -1.9538    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    0.0282    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.2064   -2.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    0.9665    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -1.3997   -2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -2.2804    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.3023   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    1.7412   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.8405   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.9922    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -2.7043    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    2.8920    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    1.1739   -3.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    2.7660    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.3791   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    3.9885    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -0.0205    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -1.6797   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -0.9572    2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -2.5423    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -3.0606   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -1.2900    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -2.6265   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -0.7967   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -0.4186   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -2.0168   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -1.2516   -2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.3735    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460   -3.0330   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -2.6373    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.0981   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.4505   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.1275   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    2.0938    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -3.4768    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.0284    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316   -3.1933    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.0728   -3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    2.2182   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.9750   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611    1.4689   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    3.4612    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    4.8531    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    3.6353    3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    4.3393    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    0.9716    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -2.0534   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671   -0.7137    2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -3.5547    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  4 47  1  0  0  0  0
  5 25  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(COC1=CC(=CC(C)=C1)C(=O)N(CC)C(C)C)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1

> <INCHI_KEY>
JMPSZYHYDMQFEO-KRWDZBQOSA-N

> <FORMULA>
C21H29N3O2

> <MOLECULAR_WEIGHT>
355.4739

> <EXACT_MASS>
355.225977187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9840686602456958

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80174790599882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.2305808970000003

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.790772823435162

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
106.89489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-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 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE (DB07279)

Structure for N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE (DB07279)