3D structure for 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide (DB02390)

4628823
  -OEChem-10051719543D

45 47  0     0  0  0  0  0  0999 V2000
    0.4729    3.4903    0.6069 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.2743    1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.4347    0.2547 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3739   -1.7282   -0.6296 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.3546    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035    0.8008   -0.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.9047    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -1.6554   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -0.9771   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.4176   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    1.1196    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.5453    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -3.0518   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208   -2.9328    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    1.1404   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508   -0.8041    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    2.5135    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -0.7282    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -3.6845   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.2024   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    2.5314   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.2158    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    1.6685   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    1.5574    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    0.9745    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -3.6884   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -2.6618   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -1.8253   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -1.2691   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -3.4755    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    0.6647   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -1.5338    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -0.2084    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -4.7659   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.9703   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956   -0.3792   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -2.1988   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    3.0821   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    4.2990    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    2.0702   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733    1.1007   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690    2.5089   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    2.2608    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8388    0.8999    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    2.1373    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 15 31  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  CHG  2   3   1   4   1
M  END
> <DATABASE_ID>
DB02390

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[NH+](C)CCNC(=O)C1=CC=CC2=C(N)C3=C([NH+]=C12)C(Br)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2

> <INCHI_KEY>
NROQPXQSDDINMC-UHFFFAOYSA-P

> <FORMULA>
C18H21BrN4O

> <MOLECULAR_WEIGHT>
389.29

> <EXACT_MASS>
388.089873961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.510287182224219

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73832823003047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-amino-4-bromo-5-{[2-(dimethylazaniumyl)ethyl]carbamoyl}acridin-10-ium

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
2.5390151073333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.709983915299048

> <JCHEM_PKA_STRONGEST_BASIC>
8.52450416002751

> <JCHEM_POLAR_SURFACE_AREA>
73.7

> <JCHEM_REFRACTIVITY>
113.14950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-05 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 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide (DB02390)

Structure for 5-Bromo-N[2-(Dimethylamino)Ethyl]-9-Aminoacridine-4-Carboxamide (DB02390)