3D structure for 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea (DB03337)

444581
  -OEChem-10051720133D

44 46  0     0  0  0  0  0  0999 V2000
    5.2467    1.0160    0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.4733    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.6047   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873    1.2138   -0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7315   -0.4974   -0.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6935   -2.4264    0.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    1.4551    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.6201   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.1602    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.5121   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699    0.2535    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658   -0.5671   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    1.3364   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.6902    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.3636   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.1050    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    0.7428   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -1.2837    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.6620    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -0.1560    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5787   -1.1867    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156   -0.6431   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   -0.8094    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107   -1.8241   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305   -1.9903    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -2.4977   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    3.4535   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.6068    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    2.5093   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    2.3581   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -1.3100    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    2.1699   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    3.1889   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.8350    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9904    1.3440   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -2.3058    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -0.1250   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -0.4158    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -2.2165   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372   -2.5148    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -3.4164   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6391   -0.9463   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7336    0.4531   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873   -2.6815    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 21  2  0  0  0  0
  6 44  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(OC3=CC=CC=C3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)

> <INCHI_KEY>
ZHCAYBOLUMAUQX-UHFFFAOYSA-N

> <FORMULA>
C20H18N4O2

> <MOLECULAR_WEIGHT>
346.3825

> <EXACT_MASS>
346.14297584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999059036812782

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11918818322504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-carbamimidoylphenyl)-1-(4-phenoxyphenyl)urea

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.9282765290476793

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.05904322711081

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.81256978017082

> <JCHEM_PKA_STRONGEST_BASIC>
11.18604673369563

> <JCHEM_POLAR_SURFACE_AREA>
100.23

> <JCHEM_REFRACTIVITY>
113.96610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-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 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea (DB03337)

Structure for 1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea (DB03337)