Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCc3ccccc3)cc(Cl)cc21 |
MW: | 458.14 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 60.45 |
cLogP: | 6.01 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-5369c344-4
0.798
DAR-DIA-0587064e-12
0.798
LAU-MED-88a3970a-1
0.789
LAU-MED-88a3970a-2
0.789
DAR-DIA-0587064e-19
0.786
MAT-POS-5369c344-3
0.786
DAR-DIA-0587064e-17
0.781
LAU-MED-88a3970a-3
0.773
LAU-MED-88a3970a-4
0.773
NAU-LAT-0543f7f2-10
0.752
DAR-DIA-0587064e-10
0.750
MAT-POS-5369c344-2
0.750
DAR-DIA-0587064e-15
0.735
MAT-POS-5369c344-1
0.735
KAD-UNI-877d7bed-16
0.714
KAD-UNI-877d7bed-12
0.710
MAT-POS-5369c344-6
0.705
MAT-POS-5369c344-5
0.702
MAT-POS-5369c344-7
0.702
KAD-UNI-877d7bed-10
0.701
KAD-UNI-877d7bed-18
0.701
KAD-UNI-877d7bed-1
0.698
EDJ-MED-e4b030d8-7
0.691
RAL-THA-05e671eb-19
0.691
DAR-DIA-6a508060-4
0.691
MAT-POS-43fe65f4-1
0.691
KAD-UNI-877d7bed-2
0.688
DAR-DIA-0587064e-22
0.686
KAD-UNI-877d7bed-6
0.682
DAR-DIA-0587064e-21
0.670
DAR-DIA-0587064e-24
0.661
EDJ-MED-e4b030d8-4
0.657
KAD-UNI-877d7bed-15
0.655
KAD-UNI-877d7bed-8
0.649
VLA-UCB-50c39ae8-8
0.648
VLA-UCB-05e51b3f-11
0.648
KAD-UNI-877d7bed-19
0.643
KAD-UNI-877d7bed-13
0.637
KAD-UNI-877d7bed-11
0.632
KAD-UNI-877d7bed-14
0.632
KAD-UNI-877d7bed-17
0.632
KAD-UNI-877d7bed-20
0.632
KAD-UNI-877d7bed-7
0.630
LAU-MED-88a3970a-14
0.629
LAU-MED-88a3970a-13
0.629
KAD-UNI-877d7bed-5
0.626
LAU-MED-88a3970a-7
0.625
LAU-MED-88a3970a-8
0.625
DAR-DIA-23e5a6a0-3
0.624
DAR-DIA-23e5a6a0-5
0.624
LAU-MED-88a3970a-6
0.621
LAU-MED-88a3970a-5
0.621
KAD-UNI-877d7bed-4
0.620
KAD-UNI-877d7bed-9
0.619
DAR-DIA-6a508060-5
0.617
ALP-UNI-3735e77e-2
0.616
RAL-THA-05e671eb-16
0.616
DAR-DIA-23e5a6a0-2
0.613
ALP-POS-ce760d3f-1
0.610
EDJ-MED-e4b030d8-5
0.608
DAR-DIA-23e5a6a0-1
0.607
RAL-THA-05e671eb-18
0.604
RAL-THA-05e671eb-17
0.604
LAU-MED-88a3970a-10
0.604
LAU-MED-88a3970a-15
0.604
LAU-MED-88a3970a-18
0.604
LAU-MED-88a3970a-16
0.604
LAU-MED-88a3970a-17
0.604
LAU-MED-88a3970a-9
0.604
DAR-DIA-23e5a6a0-4
0.602
LAU-MED-88a3970a-12
0.598
LAU-MED-88a3970a-11
0.598
DAR-DIA-23e5a6a0-10
0.591
ALP-POS-fe871b40-1
0.587
RAL-THA-05e671eb-20
0.587
DAR-DIA-23e5a6a0-8
0.580
DAR-DIA-23e5a6a0-7
0.575
MIC-UNK-08fa0751-1
0.574
DAR-DIA-23e5a6a0-6
0.565
DAR-DIA-23e5a6a0-9
0.560
PET-UNK-c0891748-2
0.559
RAL-THA-05e671eb-25
0.559
EDJ-MED-12f7f543-1
0.559
ALP-POS-fe871b40-5
0.559
PET-UNK-c0891748-8
0.559
DAR-DIA-0587064e-18
0.554
RAL-THA-05e671eb-21
0.550
DAR-DIA-0587064e-13
0.545
RAL-THA-05e671eb-23
0.544
KAD-UNI-877d7bed-3
0.541
ALP-POS-c86619f0-1
0.538
DAR-DIA-0587064e-16
0.536
ALP-POS-869ac754-2
0.529
MAT-POS-f7918075-1
0.529
VLA-UCB-1dbca3b4-15
0.529
MAT-POS-b3e365b9-1
0.529
MAT-POS-b3e365b9-2
0.529
FRA-DIA-b66f7109-3
0.526
RAL-THA-05e671eb-3
0.514
DAR-DIA-0587064e-11
0.513