1084
  Mrv0541 02231215142D          

 22 24  0  0  1  0            999 V2000
    3.8213    1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -2.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.3228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01084

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3

> <INCHI_KEY>
KBUZBQVCBVDWKX-UHFFFAOYSA-N

> <FORMULA>
C17H26N4O

> <MOLECULAR_WEIGHT>
302.4145

> <EXACT_MASS>
302.210661474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0016822735066893

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4897848588048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.4923856926666663

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.658977227093859

> <JCHEM_POLAR_SURFACE_AREA>
33.53

> <JCHEM_REFRACTIVITY>
90.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01084

> <SECONDARY_ACCESSION_NUMBERS>
APRD00946

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Emedastine

> <SYNONYMS>
1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole; 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole; 1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole; Emedastina; Emedastine; Emedastinum

> <PRODUCTS>
Emadine

> <SALTS>
Emedastine difumarate

$$$$