3D structure for Imolamine (DB09284)

27501
  -OEChem-10051722073D

39 40  0     0  0  0  0  0  0999 V2000
    1.2193    3.3090   -0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.6904    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    1.4779    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    2.1640   -0.4915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    3.6495    0.6261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.2080   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    0.6130    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -1.9004    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -1.0332   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    1.1138   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -2.8186    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    0.2130   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    2.8374    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -0.2380   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -0.7335    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.0326   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.0163    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -2.3154   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -2.8072   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.1372   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.2547   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -0.2327    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    1.1227    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.4451    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.6726    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -1.6196   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.6265   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -2.2760    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -3.3423    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -3.5931    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    0.8995   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.7500   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -0.0726   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.1260    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -0.6595   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -2.3994    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -2.9315   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    4.6054    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -3.8061   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  2  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCN1C(=N)ON=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3

> <INCHI_KEY>
MGSPDRWOUCPKNZ-UHFFFAOYSA-N

> <FORMULA>
C14H20N4O

> <MOLECULAR_WEIGHT>
260.341

> <EXACT_MASS>
260.16371128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.811473872985633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[2-(5-imino-3-phenyl-4,5-dihydro-1,2,4-oxadiazol-4-yl)ethyl]amine

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.779607969666666

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.168146153033666

> <JCHEM_POLAR_SURFACE_AREA>
51.92

> <JCHEM_REFRACTIVITY>
87.16930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imolamine

> <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 Imolamine (DB09284)

Structure for Imolamine (DB09284)