Mrv1909 09142221362D          

 31 33  0  0  0  0            999 V2000
    8.0854   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -8.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709   -7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709   -6.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -4.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -2.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -6.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3709   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16954

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CN(CCCN1CCN(CCCNC2=NC3=CC=CC=C3N2)CC1)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N6/c1-21(2)19-31(20-22(3)4)14-8-13-30-17-15-29(16-18-30)12-7-11-26-25-27-23-9-5-6-10-24(23)28-25/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3,(H2,26,27,28)

> <INCHI_KEY>
KLKKWCPJBTXWOV-UHFFFAOYSA-N

> <FORMULA>
C25H44N6

> <MOLECULAR_WEIGHT>
428.669

> <EXACT_MASS>
428.362745441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1737867554415446

> <JCHEM_AVERAGE_POLARIZABILITY>
54.544442958151066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(4-{3-[bis(2-methylpropyl)amino]propyl}piperazin-1-yl)propyl]-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7540260744668155

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.4463112056305

> <JCHEM_PKA_STRONGEST_BASIC>
10.946716401325817

> <JCHEM_POLAR_SURFACE_AREA>
50.43

> <JCHEM_REFRACTIVITY>
133.94310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16954

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ezeprogind

> <SYNONYMS>
1,4-piperazinedipropanamine, n'-1h-benzimidazol-2-yl-n,n-bis(2-methylpropyl)-; 1,4-piperazinedipropanamine, n4-1h-benzimidazol-2-yl-n1,n1-bis(2-methylpropyl)-; Azp-2006 free base; Azp2006 free base; N-(3-(4-(3-(diisobutylamino)propyl)piperazin-1-yl)propyl)-1h-benzo(d)imidazol-2-amine; N4-1h-benzimidazol-2-yl-n1,n1-bis(2-methylpropyl)-1,4-piperazinedipropanamine

> <SALTS>
Ezeprogind disulfate

$$$$