Molecular Properties | |
SMILES: | COc1ncc2ccccc2c1NC(=O)C1CN(CC(=O)NC(C)C)Cc2ccc(Cl)cc21 |
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-ededfdb6-6
0.851
JOH-UNI-ededfdb6-3
0.750
JOH-UNI-ededfdb6-8
0.670
JOH-UNI-ededfdb6-1
0.648
JOH-UNI-ededfdb6-2
0.629
JOH-UNI-ededfdb6-5
0.591
JOH-UNI-ededfdb6-9
0.550
MAT-POS-8293a91a-4
0.527
MAT-POS-4223bc15-23
0.527
MAT-POS-8293a91a-5
0.527
MAT-POS-4223bc15-22
0.518
MAT-POS-5cd9ea36-15
0.513
JOH-UNI-f51e3bbc-4
0.509
MAT-POS-4223bc15-24
0.504
NIR-WEI-dcc3321b-4
0.496
MAT-POS-4223bc15-21
0.495
MAT-POS-4223bc15-25
0.495
EDJ-MED-c40d95bc-2
0.495
JOH-UNI-3267ef54-3
0.492
EDJ-MED-c82a5324-3
0.492
MAT-POS-5cd9ea36-13
0.491
NIR-WEI-dcc3321b-6
0.487
MIC-UNK-51049f1a-3
0.483
JOH-UNI-2440d4f3-1
0.480
EDJ-MED-c82a5324-2
0.479
JOH-UNI-ededfdb6-4
0.478
JOH-UNI-7e3f498e-2
0.475
JOH-UNI-2440d4f3-3
0.472
EDJ-MED-7889e8da-3
0.470
EDJ-MED-0186a59b-2
0.470
ALP-POS-1460fd94-1
0.467
MIC-UNK-51049f1a-4
0.466
EDJ-MED-0186a59b-4
0.466
MAT-POS-4223bc15-28
0.462
NIR-WEI-dcc3321b-5
0.457
MAT-POS-2e8b2191-10
0.455
NIR-WEI-dcc3321b-1
0.454
EDJ-MED-e9a22d5d-1
0.452
EDJ-MED-c40d95bc-1
0.452
RAL-THA-6e4c80cf-1
0.451
MAT-POS-4223bc15-19
0.451
MAT-POS-97ec4bd1-3
0.451
EDJ-MED-0186a59b-1
0.450
BEN-DND-f06bfa8e-2
0.450
ALP-POS-6f6ae286-5
0.450
EDJ-MED-7889e8da-1
0.450
MIC-UNK-482af05e-2
0.448
RAL-THA-ee48ba5f-5
0.448
MAT-POS-4223bc15-27
0.448
EDJ-MED-fb79a796-1
0.447
EDJ-MED-ede277f6-5
0.447
MAT-UNK-35705829-1
0.445
NIR-WEI-dcc3321b-3
0.444
PET-UNK-162c14b2-1
0.443
MAT-POS-61f37a1a-12
0.443
MAT-UNK-f490e871-1
0.442
MAT-UNK-04ae9652-1
0.442
MAT-POS-4223bc15-20
0.441
RAL-THA-6e4c80cf-2
0.441
MIC-UNK-482af05e-1
0.441
NIR-WEI-dcc3321b-2
0.440
EDJ-MED-7889e8da-5
0.439
EDJ-MED-0186a59b-3
0.439
MAT-POS-4223bc15-26
0.436
MAT-POS-13080fc6-5
0.435
CLI-TLC-36f34aa2-1
0.434
EDJ-MED-fa7708b3-1
0.433
RAL-THA-ee48ba5f-1
0.433
MAT-POS-b4d6b7fc-3
0.433
RAL-THA-ee48ba5f-4
0.432
EDJ-MED-ede277f6-4
0.432
EDJ-MED-009f762b-5
0.430
RAL-THA-ee48ba5f-2
0.430
PET-UNK-c6bcc80b-2
0.429
MAT-POS-b4d6b7fc-1
0.429
PET-UNK-c6bcc80b-9
0.429
EDJ-MED-ede277f6-9
0.427
EDJ-MED-4f4dd660-1
0.425
MAT-POS-dc2604c4-2
0.425
EDJ-MED-ede277f6-6
0.422
MAT-POS-13080fc6-6
0.421
PET-UNK-5ba9a1cb-3
0.419
PET-UNK-5ba9a1cb-2
0.419
EDJ-MED-4f4dd660-3
0.419
PET-UNK-af70882d-4
0.418
EDJ-MED-fa7708b3-2
0.416
EDJ-MED-4f4dd660-5
0.415
RAL-THA-a9c31980-3
0.415
JOH-UNI-6b98e24c-1
0.415
EDJ-MED-43f8f7d6-3
0.415
EDJ-MED-76744c27-2
0.413
EDJ-MED-76744c27-7
0.413
EDJ-MED-fa7708b3-3
0.413
RAL-THA-ee48ba5f-3
0.413
EDJ-MED-ede277f6-7
0.413
RAL-THA-ee48ba5f-6
0.411
JOH-UNI-6b98e24c-3
0.411
EDJ-MED-ede277f6-8
0.411
DAR-DIA-d8bd013f-1
0.410
DAR-DIA-d8bd013f-3
0.410