3D structure for [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE (DB04764)

657077
  -OEChem-10051720413D

59 62  0     0  0  0  0  0  0999 V2000
    0.5248    3.8283   -2.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    2.7849   -0.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    3.9988    0.9976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -4.6591   -0.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.8303    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    0.7633    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.5483   -0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    2.1526    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    2.9156   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.5400    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    3.2745   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -1.5259   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -0.8085    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -2.7855   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    3.1135   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -2.0678    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -3.0564    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -3.8427   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.9837   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    1.8594   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    4.0843    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.6629   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.4882    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    2.8856    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.7057    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729   -1.8151    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -2.6925   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4413   -2.9401    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -3.8175   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218   -3.9412   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    1.4488    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.1111    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3307    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    0.9487   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    1.6714   -1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    2.0725    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    2.8017    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    3.5835   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    3.3800   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -1.3247   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -0.0491    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   -2.2789    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -4.0339    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -4.4967   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.3901   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.2002   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    4.9880    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.2985   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129    0.9580   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.7738    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.1388    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    2.8458    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -4.0783   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -5.3660   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868   -1.0395    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -2.6039   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444   -3.0362    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2297   -4.5969   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201   -4.8171   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  2  0  0  0  0
  4 18  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2

> <INCHI_KEY>
CCLHROFBSWWOQO-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O

> <MOLECULAR_WEIGHT>
399.528

> <EXACT_MASS>
399.231062565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957452073377063

> <JCHEM_AVERAGE_POLARIZABILITY>
46.42430537028767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.9868861433333325

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.275053498973652

> <JCHEM_POLAR_SURFACE_AREA>
59.220000000000006

> <JCHEM_REFRACTIVITY>
122.3701

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-04 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 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE (DB04764)

Structure for [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE (DB04764)