Molecular Properties | |
SMILES: | N#CC1(NC(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CCC1 |
MW: | 490.14 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 113.34 |
cLogP: | 4.33 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanohydrin
N-C-Hal or cyano methyl
KAD-UNI-877d7bed-15
0.712
DAR-DIA-0587064e-12
0.686
MAT-POS-5369c344-4
0.686
LAU-MED-88a3970a-3
0.682
LAU-MED-88a3970a-4
0.682
LAU-MED-88a3970a-2
0.679
MAT-POS-5369c344-1
0.679
DAR-DIA-0587064e-15
0.679
LAU-MED-88a3970a-1
0.679
DAR-DIA-0587064e-17
0.673
KAD-UNI-877d7bed-1
0.649
DAR-DIA-0587064e-10
0.649
MAT-POS-5369c344-2
0.649
DAR-DIA-0587064e-19
0.649
MAT-POS-5369c344-3
0.649
KAD-UNI-877d7bed-8
0.647
EDJ-MED-e4b030d8-7
0.638
DAR-DIA-6a508060-4
0.638
RAL-THA-05e671eb-19
0.638
MAT-POS-43fe65f4-1
0.638
DAR-DIA-0587064e-22
0.637
MAT-POS-5369c344-5
0.637
NAU-LAT-0543f7f2-10
0.637
MAT-POS-5369c344-7
0.637
KAD-UNI-877d7bed-13
0.636
KAD-UNI-877d7bed-12
0.632
DAR-DIA-0587064e-20
0.632
KAD-UNI-877d7bed-11
0.630
KAD-UNI-877d7bed-14
0.630
MAT-POS-5369c344-6
0.626
KAD-UNI-877d7bed-5
0.625
KAD-UNI-877d7bed-10
0.624
KAD-UNI-877d7bed-16
0.621
KAD-UNI-877d7bed-20
0.617
DAR-DIA-0587064e-24
0.615
DAR-DIA-23e5a6a0-2
0.612
KAD-UNI-877d7bed-18
0.610
EDJ-MED-e4b030d8-4
0.609
KAD-UNI-877d7bed-6
0.608
DAR-DIA-23e5a6a0-1
0.607
VLA-UCB-50c39ae8-8
0.602
VLA-UCB-05e51b3f-11
0.602
KAD-UNI-877d7bed-2
0.600
KAD-UNI-877d7bed-19
0.600
DAR-DIA-23e5a6a0-5
0.595
KAD-UNI-877d7bed-9
0.592
ALP-POS-fe871b40-1
0.587
RAL-THA-05e671eb-20
0.587
DAR-DIA-23e5a6a0-3
0.581
DAR-DIA-23e5a6a0-7
0.576
DAR-DIA-23e5a6a0-4
0.575
RAL-THA-05e671eb-18
0.574
ALP-UNI-3735e77e-2
0.570
RAL-THA-05e671eb-16
0.570
KAD-UNI-877d7bed-4
0.569
LAU-MED-88a3970a-7
0.566
LAU-MED-88a3970a-8
0.566
ALP-POS-ce760d3f-1
0.565
EDJ-MED-e4b030d8-5
0.564
LAU-MED-88a3970a-17
0.561
LAU-MED-88a3970a-18
0.561
RAL-THA-05e671eb-17
0.560
KAD-UNI-877d7bed-7
0.554
DAR-DIA-23e5a6a0-6
0.554
DAR-DIA-23e5a6a0-10
0.551
LAU-MED-88a3970a-5
0.549
LAU-MED-88a3970a-6
0.549
DAR-DIA-6a508060-5
0.547
LAU-MED-88a3970a-12
0.543
LAU-MED-88a3970a-13
0.543
LAU-MED-88a3970a-11
0.543
LAU-MED-88a3970a-14
0.543
DAR-DIA-23e5a6a0-8
0.542
LAU-MED-88a3970a-10
0.534
LAU-MED-88a3970a-16
0.534
LAU-MED-88a3970a-15
0.534
MIC-UNK-08fa0751-1
0.534
LAU-MED-88a3970a-9
0.534
PET-UNK-c0891748-8
0.532
RAL-THA-05e671eb-25
0.532
ALP-POS-fe871b40-5
0.532
PET-UNK-c0891748-2
0.532
EDJ-MED-12f7f543-1
0.532
DAR-DIA-23e5a6a0-9
0.524
VLA-UNK-9a7dc93f-4
0.522
KAD-UNI-877d7bed-3
0.510
RAL-THA-05e671eb-21
0.509
RAL-THA-05e671eb-23
0.505
ALP-POS-c86619f0-1
0.500
FRA-DIA-b66f7109-3
0.492
RAL-THA-05e671eb-24
0.491
MAT-POS-b3e365b9-2
0.491
MAT-POS-b3e365b9-1
0.491
VLA-UCB-1dbca3b4-15
0.491
MAT-POS-f7918075-1
0.491
ALP-POS-869ac754-2
0.491
DAR-DIA-6a508060-3
0.478
RAL-THA-05e671eb-7
0.478
RAL-THA-05e671eb-3
0.478
DAR-DIA-0587064e-26
0.477