Mrv1652310201623522D          

 34 37  0  0  0  0            999 V2000
    0.6624   -3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -2.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   -2.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -3.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554    1.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775    0.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6273   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3405   -0.4196    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
  3  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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12303

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(CCC)C(=O)C1=CC2=CC=C(C=C2N=C(N)C1)C1=CC=C(C=C1)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)

> <INCHI_KEY>
QSPOQCXMGPDIHI-UHFFFAOYSA-N

> <FORMULA>
C28H34N4O2

> <MOLECULAR_WEIGHT>
458.606

> <EXACT_MASS>
458.268176351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06193485296104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
3.744785925666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.925190489208614

> <JCHEM_POLAR_SURFACE_AREA>
78.99999999999999

> <JCHEM_REFRACTIVITY>
140.02509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12303

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Motolimod

> <SYNONYMS>
{2-amino-8-[4-(pyrrolidinylcarbonyl)phenyl](3H-benzo[f]azepin-4-yl)}-N,N-dipropycarboxamide; Motolimod

$$$$