3D structure for N-[3-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol

10337233
  -OEChem-10261720133D

55 57  0     1  0  0  0  0  0999 V2000
   -6.2576    0.4660   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    1.0556   -0.2135 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.4666   -3.2831   -0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.4097    0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3474    1.2090   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    0.5232    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    0.8649   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.4767    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.3040   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.9726    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    1.9896   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.8588   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    0.0745    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -2.3885   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    0.4658   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    0.0766    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.5827    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    2.3299   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -3.7576    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -4.4174   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.5161    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    3.2633   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    3.8564    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -4.6385    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -5.2570   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    2.4619    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    2.1360   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.4013   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.4928    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    0.9957    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -0.9209   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -0.2800   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -0.9731    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.3776    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294    1.1527   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -0.2366    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -2.7537    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.2940   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -0.2317    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    2.3238    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    1.8846   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -4.2625    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -2.8939    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -4.0434   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -5.0371   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    3.9768    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    3.5299   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -4.7820    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -5.6353    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -4.1796    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -6.0381   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -5.7831    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -4.6941   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.5832    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026    0.1696   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 55  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 54  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01809

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])(N(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O/c1-3-23(4-2)13-8-14-24(20-9-6-5-7-10-20)21-15-18-11-12-22(25)17-19(18)16-21/h5-7,9-12,17,21,25H,3-4,8,13-16H2,1-2H3

> <INCHI_KEY>
LOCYZRRMXVRONA-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O

> <MOLECULAR_WEIGHT>
338.495

> <EXACT_MASS>
338.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8449518262272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(diethylamino)propyl](phenyl)amino}-2,3-dihydro-1H-inden-5-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.239677100655051

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.449792125197435

> <JCHEM_PKA_STRONGEST_BASIC>
9.778363860963378

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
107.19659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(diethylamino)propyl](phenyl)amino}-2,3-dihydro-1H-inden-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol

Structure for N-[3-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol