3D structure for 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide (DB03082)

448605
  -OEChem-10051720083D

52 55  0     0  0  0  0  0  0999 V2000
   -1.8287   -2.6892    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.6790    0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -0.5173    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420   -2.1532   -0.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    2.8292   -0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    4.0250    0.5251 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282    0.0930   -0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5738   -0.8911   -1.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942   -0.6904    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -2.0215   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598    0.3302    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -1.2661    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -2.2926    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972    0.0427    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -0.4194    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -3.0422   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -1.4458   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -2.7547   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -1.5640    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -0.5055    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050   -1.1492   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220   -0.4818    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    2.8980    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    0.6447   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -1.6444    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178    0.6567   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314   -1.6324    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0133   -0.4694    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    4.0184   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    5.1775    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    5.2360   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -3.3155   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    0.8159    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    0.5957    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -4.0725   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -3.5893   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    1.8148    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    0.3488   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842    1.5369   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -2.5712    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    1.5590   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696   -2.5260    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886   -1.1167    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3788    0.5354    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296   -1.9264   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1048   -3.1290   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.0988   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2612   -1.8331   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2521   -0.2852   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    6.0834    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    3.9632   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    6.1751   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 23  2  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
  6 30  2  0  0  0  0
  7 21  2  0  0  0  0
  7 47  1  0  0  0  0
  8 28  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  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 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(NC(=O)C2=CC(NC3=NC=CC=N3)=C3C=C(C=CC3=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)

> <INCHI_KEY>
CSWQJKHBMACTGB-UHFFFAOYSA-N

> <FORMULA>
C23H21N7O

> <MOLECULAR_WEIGHT>
411.4591

> <EXACT_MASS>
411.180758329

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9944004020899198

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05416853792162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.9513267405025974

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.94020801911438

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.084352095702418

> <JCHEM_PKA_STRONGEST_BASIC>
11.178238643822933

> <JCHEM_POLAR_SURFACE_AREA>
142.79999999999998

> <JCHEM_REFRACTIVITY>
133.28409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 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 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide (DB03082)

Structure for 6-[(Z)-Amino(Imino)Methyl]-N-[4-(Aminomethyl)Phenyl]-4-(Pyrimidin-2-Ylamino)-2-Naphthamide (DB03082)