Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2cncs2)Cc2ccc(Cl)cc21 |
| MW: | 478.09 |
| Fraction sp3: | 0.17 |
| HBA: | 6 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 84.42 |
| cLogP: | 5.22 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
carbamate include di-substitued N
MAT-POS-dd3ad2b5-4
MAT-POS-4223bc15-20
0.776
RAL-THA-6e4c80cf-2
0.776
VLA-UNK-5b0345c3-2
0.750
RAL-THA-6e4c80cf-4
0.736
RAL-THA-6e4c80cf-1
0.732
MAT-POS-4223bc15-19
0.732
MAT-POS-dd3ad2b5-3
0.680
MAT-POS-dd3ad2b5-2
0.663
PET-UNK-9b23ef84-2
0.663
MAT-POS-4223bc15-18
0.650
MAT-POS-4223bc15-35
0.648
MAT-POS-dd3ad2b5-5
0.644
MAT-POS-4223bc15-17
0.644
MAT-POS-4223bc15-33
0.636
MAT-POS-be048f2c-4
0.632
MAT-POS-4223bc15-6
0.629
MAT-POS-be048f2c-1
0.628
MAT-POS-4223bc15-36
0.618
RAL-THA-ee48ba5f-4
0.617
MAT-POS-4223bc15-41
0.615
MAT-POS-4223bc15-38
0.613
RAL-THA-ee48ba5f-5
0.607
MAT-POS-4223bc15-40
0.607
EDJ-MED-c40d95bc-2
0.604
MAT-POS-4223bc15-25
0.604
MAT-POS-4223bc15-21
0.604
ALF-EVA-0e90125c-1
0.598
MAT-POS-4223bc15-37
0.598
EDJ-MED-e9a22d5d-1
0.598
MAT-POS-4223bc15-39
0.596
MIC-UNK-482af05e-1
0.596
BEN-DND-f2e727cd-6
0.596
MAT-POS-dd3ad2b5-1
0.596
MAT-POS-8293a91a-5
0.593
MAT-POS-4223bc15-23
0.593
MIC-UNK-482af05e-2
0.593
MAT-POS-8293a91a-4
0.593
MAT-POS-61f37a1a-12
0.589
PET-UNK-162c14b2-1
0.589
ALF-EVA-0e90125c-2
0.588
BRU-THA-d60fe444-1
0.587
MAT-POS-be048f2c-3
0.586
MAT-UNK-35705829-1
0.586
RAL-THA-ee48ba5f-1
0.586
EDJ-MED-fa7708b3-1
0.586
MAT-POS-5cd9ea36-24
0.586
MAT-POS-dd3ad2b5-4
0.585
MAT-POS-24589f88-2
0.585
MAT-POS-24589f88-3
0.585
MAT-POS-4223bc15-22
0.582
MAT-POS-be048f2c-2
0.581
JOH-UNI-ededfdb6-1
0.580
MAT-POS-5cd9ea36-13
0.580
PET-UNK-af70882d-4
0.580
MAT-UNK-04ae9652-1
0.580
MAT-UNK-f490e871-1
0.580
DAR-DIA-4987d2cd-1
0.580
PET-UNK-af70882d-3
0.580
PET-UNK-5ba9a1cb-3
0.579
PET-UNK-d61f3ea6-2
0.578
MAT-POS-4223bc15-26
0.578
MAT-POS-4223bc15-27
0.578
MAT-POS-5cd9ea36-17
0.577
MAT-POS-4223bc15-5
0.577
MAT-POS-4223bc15-28
0.577
MAT-POS-5cd9ea36-15
0.575
MAT-POS-5cd9ea36-16
0.575
PET-UNK-5ba9a1cb-1
0.574
MAT-POS-4223bc15-13
0.573
EDJ-MED-76744c27-3
0.571
EDJ-MED-76744c27-7
0.569
EDJ-MED-76744c27-2
0.569
MAT-POS-4223bc15-1
0.569
MAT-POS-4223bc15-3
0.569
CLI-TLC-3a13eaf2-1
0.568
MAT-POS-4223bc15-24
0.568
EDJ-MED-76744c27-5
0.566
RAL-THA-ee48ba5f-2
0.566
EDJ-MED-7f6e5b75-1
0.566
ANN-CHE-e1757302-1
0.565
ANN-CHE-e1757302-2
0.565
MAT-POS-4223bc15-4
0.565
EDJ-MED-c82a5324-2
0.565
MAT-POS-4223bc15-14
0.565
MAT-POS-4223bc15-2
0.564
EDJ-MED-12c4873b-3
0.564
MAT-POS-4223bc15-7
0.562
PET-UNK-af70882d-2
0.561
PET-UNK-615ad708-2
0.561
PET-UNK-9b23ef84-6
0.561
PET-UNK-d61f3ea6-3
0.561
PET-UNK-615ad708-5
0.561
ALF-EVA-07677224-3
0.561
PET-UNK-ff046148-1
0.561
ANN-CHE-e1757302-5
0.560
ANN-CHE-e1757302-3
0.560
MAT-POS-bf364d7a-6
0.560
MAT-POS-bf364d7a-5
0.560
PET-UNK-94036022-1
0.560
XIA-UNK-284f966f-1
0.560