3D structure for 2-(4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl)oxyethanol

16045730
  -OEChem-10261720113D

49 51  0     0  0  0  0  0  0999 V2000
   -2.7805   -1.1203   -0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    1.4192   -0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -2.6008    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    0.0372   -0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -0.5163    0.6723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    3.2128    0.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    1.7910    1.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    0.8657    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    2.1548    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.0523   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -0.2330   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.2192   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    0.7536    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    2.3069   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   -0.9094    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -2.3926   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002    1.9516    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    2.9735    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -3.2433   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.1424   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -2.0708    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.4591   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -0.5334   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -2.4618    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712   -1.6931    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -3.3453    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    0.2539   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    0.9165   -1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -1.2130   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    3.3001   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -1.2506    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -2.2927    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -2.8806   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    1.6176    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    3.0455    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    3.8298    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -3.3506   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -4.2346    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.7564   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.6796    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5296    1.7701   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164    1.8327    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -3.3646    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026   -2.0112   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3325   -3.4345   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734   -2.8124    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6939   -4.3382    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607   -0.2768   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    1.5033   -2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 48  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  3  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=C(OCCO)C=C2N=CN=C(NC3=CC(=CC=C3)C#C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(28-10-9-26-2)20(27-8-7-25)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)

> <INCHI_KEY>
MTLKTHNRZJKPRP-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O4

> <MOLECULAR_WEIGHT>
379.416

> <EXACT_MASS>
379.153206168

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29764933450461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(3-ethynylphenyl)amino]-6-(2-methoxyethoxy)quinazolin-7-yl}oxy)ethan-1-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5578610826666677

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.183267408373936

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.06423681168025

> <JCHEM_PKA_STRONGEST_BASIC>
4.624331891371604

> <JCHEM_POLAR_SURFACE_AREA>
85.73

> <JCHEM_REFRACTIVITY>
103.0347

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(3-ethynylphenyl)amino]-6-(2-methoxyethoxy)quinazolin-7-yl}oxy)ethanol

> <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 2-(4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl)oxyethanol

Structure for 2-(4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl)oxyethanol