3D structure for N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE (DB08348)

4858
  -OEChem-10051721183D

39 41  0     0  0  0  0  0  0999 V2000
    4.8027    2.0403    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.3622   -0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    2.0733    0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -0.4379   -0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -0.3980    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.0091   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.7492   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.4132   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -0.0543    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.5864   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    0.1863   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    2.1906   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    1.4311    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    1.5736   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -2.1547   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -0.7364    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -0.8937   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -2.8347    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    0.1600   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -2.1264    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7851   -0.0982    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -1.3698   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -1.6677   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.0891    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    3.2758   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    2.2369   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -2.7622   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916   -0.2009    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.4544   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -1.8363   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -1.0725   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -3.9204   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -2.6555    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838    0.7263    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169   -0.9730    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    0.2237    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0349   -0.9724    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8779   -2.3203    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095   -1.5719   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)

> <INCHI_KEY>
UYJZZVDLGDDTCL-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2

> <MOLECULAR_WEIGHT>
295.3358

> <EXACT_MASS>
295.132076803

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5902154974338563

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10436169814443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.868319023333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.406661089782704

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.477721706003567

> <JCHEM_PKA_STRONGEST_BASIC>
7.1584478978116355

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
88.96170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-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 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE (DB08348)

Structure for N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE (DB08348)