Molecule Details
| Molecular Properties | |
| SMILES: | O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)Nc1cccc(N2CCOCC2)c1 |
| MW: | 555.2 |
| Fraction sp3: | 0.26 |
| HBA: | 6 |
| HBD: | 2 |
| Rotatable Bonds: | 6 |
| TPSA: | 86.8 |
| cLogP: | 4.9 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
NIR-WEI-dcc3321b-6
0.684
NIR-WEI-dcc3321b-1
0.672
MAT-POS-8293a91a-5
0.664
MAT-POS-8293a91a-4
0.664
MAT-POS-4223bc15-23
0.664
MAT-POS-4223bc15-25
0.661
JOH-UNI-ededfdb6-1
0.649
EDJ-MED-c82a5324-2
0.647
EDJ-MED-c40d95bc-2
0.645
MAT-POS-4223bc15-21
0.645
MAT-POS-5cd9ea36-13
0.635
NIR-WEI-dcc3321b-3
0.630
MAT-POS-5cd9ea36-15
0.629
MAT-POS-4223bc15-24
0.623
MAT-POS-4223bc15-22
0.623
EDJ-MED-c82a5324-3
0.619
MAT-UNK-35705829-1
0.598
EDJ-MED-e9a22d5d-1
0.596
PET-UNK-162c14b2-1
0.588
MAT-POS-61f37a1a-12
0.588
NIR-WEI-dcc3321b-5
0.586
MIC-UNK-482af05e-1
0.581
MAT-UNK-f490e871-1
0.580
RAL-THA-ee48ba5f-5
0.578
MAT-POS-4223bc15-26
0.578
MAT-POS-4223bc15-27
0.578
MIC-UNK-482af05e-2
0.578
MAT-POS-4223bc15-28
0.576
RAL-THA-ee48ba5f-4
0.573
EDJ-MED-c40d95bc-1
0.573
EDJ-MED-1981ceba-1
0.570
NIR-WEI-dcc3321b-4
0.565
ALP-POS-6f6ae286-5
0.562
EDJ-MED-0186a59b-1
0.562
EDJ-MED-7889e8da-1
0.562
BEN-DND-f06bfa8e-2
0.562
EDJ-MED-7889e8da-3
0.559
EDJ-MED-0186a59b-2
0.559
RAL-THA-ee48ba5f-1
0.558
EDJ-MED-fa7708b3-1
0.558
EDJ-MED-fa7708b3-3
0.556
RAL-THA-ee48ba5f-3
0.556
RAL-THA-ee48ba5f-2
0.554
MAT-UNK-04ae9652-1
0.554
PET-UNK-5ba9a1cb-3
0.553
ALF-EVA-0e90125c-9
0.553
CLI-TLC-36f34aa2-1
0.545
RAL-THA-ee48ba5f-6
0.545
MAT-POS-dd3ad2b5-4
0.543
MAT-POS-4223bc15-19
0.543
RAL-THA-6e4c80cf-1
0.543
MAT-POS-24589f88-3
0.543
MAT-POS-24589f88-2
0.543
PET-UNK-5ba9a1cb-2
0.540
MAT-POS-dd3ad2b5-1
0.539
BEN-DND-f2e727cd-6
0.539
PET-UNK-9b23ef84-14
0.537
PET-UNK-5ba9a1cb-1
0.536
EDJ-MED-fa7708b3-2
0.536
MAT-POS-b4d6b7fc-1
0.535
EDJ-MED-ede277f6-7
0.532
MAT-POS-dd3ad2b5-2
0.530
MAT-POS-dd3ad2b5-3
0.530
PET-UNK-9b23ef84-2
0.530
MAT-POS-4223bc15-1
0.529
MAT-POS-4223bc15-3
0.529
MAT-POS-4223bc15-6
0.529
MAT-POS-4223bc15-20
0.529
RAL-THA-6e4c80cf-2
0.529
JOH-SUS-07b743f6-3
0.528
EDJ-MED-ede277f6-4
0.528
MAT-POS-bf364d7a-9
0.527
MAT-POS-5cd9ea36-6
0.527
MAT-POS-bf364d7a-10
0.527
PET-UNK-d61f3ea6-2
0.525
EDJ-MED-12c4873b-3
0.525
MAT-POS-4223bc15-7
0.525
MAT-POS-4223bc15-33
0.525
MAT-POS-5cd9ea36-17
0.525
PET-UNK-af70882d-2
0.524
EDJ-MED-7889e8da-5
0.524
EDJ-MED-0186a59b-3
0.524
MAT-POS-4223bc15-18
0.521
BRU-THA-d60fe444-1
0.521
MAT-POS-4223bc15-35
0.521
MAT-POS-4223bc15-29
0.520
ANN-CHE-e1757302-4
0.520
EDJ-MED-4fff0a85-1
0.519
MAT-POS-4223bc15-17
0.517
MAT-POS-dd3ad2b5-5
0.517
EDJ-MED-1981ceba-2
0.516
DAR-DIA-4987d2cd-1
0.516
MAT-POS-4223bc15-32
0.516
MAT-POS-4223bc15-8
0.516
ALF-EVA-0e90125c-4
0.516
JOH-SUS-07b743f6-7
0.516
MAT-POS-2e8b2191-10
0.516
ALP-POS-1460fd94-1
0.516
MAT-POS-4223bc15-2
0.512
MAT-POS-4223bc15-5
0.512