Molecular Properties | |
SMILES: | CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(N)ncc3ccccc23)C1 |
MW: | 451.18 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 100.35 |
cLogP: | 3.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
aniline
JOH-UNI-ededfdb6-2
0.846
JOH-UNI-ededfdb6-7
0.750
JOH-UNI-ededfdb6-5
0.670
JOH-UNI-ededfdb6-1
0.667
JOH-UNI-ededfdb6-6
0.629
JOH-UNI-ededfdb6-8
0.611
JOH-UNI-ededfdb6-4
0.546
MAT-POS-8293a91a-5
0.542
MAT-POS-8293a91a-4
0.542
MAT-POS-4223bc15-23
0.542
MAT-POS-4223bc15-25
0.538
MAT-POS-5cd9ea36-15
0.527
NIR-WEI-dcc3321b-4
0.520
MAT-POS-5cd9ea36-13
0.518
MAT-POS-4223bc15-21
0.509
EDJ-MED-c40d95bc-2
0.509
MAT-POS-4223bc15-22
0.505
MAT-POS-4223bc15-24
0.505
EDJ-MED-c82a5324-3
0.504
NIR-WEI-dcc3321b-6
0.500
MIC-UNK-51049f1a-3
0.496
JOH-UNI-ededfdb6-9
0.496
JOH-UNI-3267ef54-3
0.492
EDJ-MED-c82a5324-2
0.491
JOH-UNI-7e3f498e-2
0.487
RAL-THA-ee48ba5f-5
0.486
EDJ-MED-7889e8da-3
0.482
EDJ-MED-0186a59b-2
0.482
JOH-UNI-2440d4f3-1
0.479
MAT-POS-2e8b2191-10
0.479
MIC-UNK-51049f1a-4
0.478
EDJ-MED-0186a59b-4
0.478
MAT-POS-97ec4bd1-3
0.475
JOH-UNI-2440d4f3-3
0.471
RAL-THA-ee48ba5f-4
0.469
NIR-WEI-dcc3321b-1
0.465
EDJ-MED-e9a22d5d-1
0.464
EDJ-MED-c40d95bc-1
0.463
EDJ-MED-7889e8da-5
0.462
EDJ-MED-0186a59b-3
0.462
BEN-DND-f06bfa8e-2
0.462
EDJ-MED-0186a59b-1
0.462
ALP-POS-6f6ae286-5
0.462
EDJ-MED-7889e8da-1
0.462
MAT-POS-4223bc15-27
0.460
MIC-UNK-482af05e-2
0.460
EDJ-MED-fb79a796-1
0.459
EDJ-MED-4f4dd660-1
0.459
EDJ-MED-ede277f6-5
0.458
MAT-POS-13080fc6-5
0.458
EDJ-MED-fa7708b3-1
0.457
RAL-THA-ee48ba5f-1
0.457
MAT-UNK-35705829-1
0.457
PET-UNK-162c14b2-1
0.455
MAT-POS-61f37a1a-12
0.455
RAL-THA-ee48ba5f-2
0.453
MIC-UNK-482af05e-1
0.452
MAT-POS-b4d6b7fc-1
0.451
PET-UNK-c6bcc80b-9
0.451
PET-UNK-c6bcc80b-2
0.451
NIR-WEI-dcc3321b-2
0.450
EDJ-MED-ede277f6-9
0.450
MAT-POS-4223bc15-28
0.448
MAT-POS-4223bc15-26
0.447
CLI-TLC-36f34aa2-1
0.445
NIR-WEI-dcc3321b-5
0.445
MAT-POS-b4d6b7fc-3
0.444
EDJ-MED-ede277f6-6
0.444
EDJ-MED-ede277f6-8
0.444
NIR-WEI-dcc3321b-3
0.443
EDJ-MED-ede277f6-4
0.443
MAT-POS-13080fc6-6
0.443
ALP-POS-1460fd94-1
0.443
MAT-UNK-f490e871-1
0.441
MAT-UNK-04ae9652-1
0.441
EDJ-MED-4f4dd660-3
0.440
MAT-POS-4223bc15-20
0.440
RAL-THA-6e4c80cf-2
0.440
EDJ-MED-fa7708b3-2
0.438
MAT-POS-4223bc15-19
0.438
RAL-THA-6e4c80cf-1
0.438
EDJ-MED-4f4dd660-5
0.437
RAL-THA-ee48ba5f-3
0.434
EDJ-MED-ede277f6-7
0.434
RAL-THA-ee48ba5f-6
0.433
BEN-DND-f2e727cd-6
0.432
MAT-POS-dd3ad2b5-1
0.432
MAT-POS-5cd9ea36-4
0.432
PET-UNK-5ba9a1cb-3
0.430
PET-UNK-5ba9a1cb-2
0.430
EDJ-MED-009f762b-5
0.429
EDJ-MED-76744c27-5
0.429
MAT-POS-5cd9ea36-19
0.429
EDJ-MED-7f6e5b75-1
0.429
MAT-POS-4223bc15-6
0.426
EDJ-MED-43f8f7d6-3
0.425
RAL-THA-a9c31980-3
0.425
JOH-UNI-6b98e24c-1
0.425
MAT-POS-dd3ad2b5-3
0.425
MAT-POS-dd3ad2b5-4
0.425