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Compound 85
  CheckMol                        TMF02:r0:m0
MF=C22H24ClFN4O3 MW=446.91
 31 34  0  5  0               999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.7346   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2797   -2.2276   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5831    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.9623   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -2.9741   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8746   -0.6991   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8628   -2.2039   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0592   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -0.6754   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7493    0.0829   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    6.4459   -2.1684   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0408   -0.6517   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7374   -2.9030   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1306   -2.9030   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0290   -2.1447   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    7.7256   -4.3960   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1188   -4.3960   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4103   -5.1306   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8035   -5.1306   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -6.6236   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -4.3723   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -7.3583   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -5.1069   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -4.3486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -5.0832   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -4.3131   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -6.5762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -5.0477   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -7.3109   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -6.5407   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 01  0  1  0  0
  4  7 02  0  1  0  0
  6  8 02  0  1  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11 02  0  1  0  0
 10 12 01  0  1  0  0
 11 13 01  0  1  0  0
 12 14 01  0  2  0  0
 12 15 02  0  1  0  0
 13 16 02  0  1  0  0
 14 17 02  0  1  0  0
 15 18 01  0  1  0  0
 17 19 01  0  1  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  1  0  0
 26 28  1  0  1  0  0
 27 29  1  0  1  0  0
 28 30  1  0  1  0  0
 29 31  1  0  1  0  0
  7  8 01  0  1  0  0
 14 16 01  0  1  0  0
 18 19 02  0  1  0  0
 30 31  1  0  1  0  0
M  END

Gefitinib

₹ 0.00 0.00

Chemical Name - Gefitinib
Mol Weight - 446.909
Smiles - COc(cc(c1c2)ncnc1Nc(cc1)cc(Cl)c1F)c2OCCCN1CCOCC1

Property Name	Property Value
Mol Name	Gefitinib
Molweight	446.909
Monoisotopic Mass	446.152096
Clogp	3.9851
Clogs	-5.062
H Acceptors	7
H Donors	1
Total Surface Area	333.75
Relative Psa	0.2006
Polar Surface Area	68.74
Druglikeness	0.47937
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58065
Molecular Flexibility	0.4222
Molecular Complexity	0.85557
Fragments	1
Non H Atoms	31
Non Ch Atoms	9
Electronegative Atoms	9
Rotatable Bonds	8
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3 Atoms	12
Symmetric Atoms	2
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	2
Basic Nitrogens	1
Smiles	COc(cc(c1c2)ncnc1Nc(cc1)cc(Cl)c1F)c2OCCCN1CCOCC1
InChIKey
InChI	C22H24N4O3ClF

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Gefitinib