Molecular Properties | |
SMILES: | COc1ncc(NC(=O)C2CN(CC(=O)NC(C)C)Cc3ccc(Cl)cc32)c2ccccc12 |
MW: | 466.18 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 83.56 |
cLogP: | 3.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JOH-UNI-ededfdb6-9
0.839
JOH-UNI-ededfdb6-5
0.758
JOH-UNI-ededfdb6-1
0.670
JOH-UNI-ededfdb6-7
0.670
JOH-UNI-ededfdb6-4
0.625
JOH-UNI-ededfdb6-3
0.611
JOH-UNI-ededfdb6-6
0.559
MAT-POS-8293a91a-5
0.546
MAT-POS-8293a91a-4
0.546
MAT-POS-4223bc15-23
0.546
MAT-POS-4223bc15-22
0.536
MAT-POS-5cd9ea36-15
0.531
MAT-POS-4223bc15-21
0.514
EDJ-MED-c40d95bc-2
0.514
MAT-POS-4223bc15-25
0.514
EDJ-MED-7889e8da-3
0.514
EDJ-MED-0186a59b-2
0.514
NIR-WEI-dcc3321b-4
0.512
MAT-POS-4223bc15-24
0.509
MAT-POS-5cd9ea36-13
0.509
EDJ-MED-c82a5324-3
0.509
JOH-UNI-ededfdb6-2
0.504
NIR-WEI-dcc3321b-6
0.504
ALP-POS-1460fd94-1
0.496
EDJ-MED-c82a5324-2
0.496
EDJ-MED-0186a59b-4
0.496
ALP-POS-6f6ae286-5
0.491
BEN-DND-f06bfa8e-2
0.491
EDJ-MED-0186a59b-1
0.491
EDJ-MED-7889e8da-1
0.491
MAT-POS-2e8b2191-10
0.483
MIC-UNK-51049f1a-4
0.483
JOH-UNI-f51e3bbc-2
0.482
EDJ-MED-7889e8da-5
0.479
EDJ-MED-0186a59b-3
0.479
MAT-POS-97ec4bd1-3
0.479
MAT-POS-4223bc15-28
0.478
EDJ-MED-ede277f6-5
0.475
MIC-UNK-51049f1a-3
0.475
EDJ-MED-ede277f6-4
0.471
EDJ-MED-e9a22d5d-1
0.469
NIR-WEI-dcc3321b-1
0.469
MAT-POS-4223bc15-19
0.468
RAL-THA-6e4c80cf-1
0.468
EDJ-MED-c40d95bc-1
0.467
MAT-POS-b4d6b7fc-1
0.467
PET-UNK-c6bcc80b-2
0.467
PET-UNK-c6bcc80b-9
0.467
MIC-UNK-482af05e-2
0.465
RAL-THA-ee48ba5f-5
0.465
MAT-POS-4223bc15-27
0.465
EDJ-MED-4f4dd660-1
0.463
PET-UNK-162c14b2-1
0.460
MAT-POS-61f37a1a-12
0.460
MAT-POS-b4d6b7fc-3
0.460
EDJ-MED-ede277f6-6
0.460
MIC-UNK-482af05e-1
0.457
EDJ-MED-4f4dd660-3
0.456
EDJ-MED-ede277f6-9
0.455
EDJ-MED-4f4dd660-5
0.452
MAT-POS-4223bc15-26
0.452
EDJ-MED-ede277f6-7
0.451
CLI-TLC-36f34aa2-1
0.450
NIR-WEI-dcc3321b-5
0.450
EDJ-MED-fa7708b3-1
0.449
MAT-UNK-35705829-1
0.449
RAL-THA-ee48ba5f-1
0.449
RAL-THA-ee48ba5f-4
0.448
EDJ-MED-ede277f6-8
0.448
NIR-WEI-dcc3321b-3
0.447
RAL-THA-ee48ba5f-2
0.445
EDJ-MED-009f762b-5
0.445
MAT-UNK-04ae9652-1
0.445
MAT-UNK-f490e871-1
0.445
MAT-POS-4223bc15-20
0.444
RAL-THA-6e4c80cf-2
0.444
NIR-WEI-dcc3321b-2
0.444
JOH-UNI-2440d4f3-4
0.443
JOH-UNI-3267ef54-2
0.443
EDJ-MED-76744c27-2
0.439
EDJ-MED-76744c27-7
0.439
MAT-POS-13080fc6-5
0.439
EDJ-MED-fb79a796-1
0.439
JOH-UNI-2440d4f3-2
0.435
MAT-POS-13080fc6-6
0.435
PET-UNK-5ba9a1cb-2
0.434
PET-UNK-5ba9a1cb-3
0.434
MAT-POS-4223bc15-4
0.434
MAT-POS-51135489-1
0.432
MAT-POS-af1eef35-2
0.432
EDJ-MED-e18764cb-3
0.432
JOH-UNI-7e3f498e-3
0.431
EDJ-MED-fa7708b3-2
0.431
EDJ-MED-fa7708b3-3
0.427
RAL-THA-ee48ba5f-3
0.427
RAL-THA-ee48ba5f-6
0.426
MAT-POS-5cd9ea36-4
0.425
MAT-POS-dd3ad2b5-1
0.425
BEN-DND-f2e727cd-6
0.425
JIN-POS-6dc588a4-23
0.423