Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nncs2)Cc2ccc(Cl)cc21 |
MW: | 435.09 |
Fraction sp3: | 0.18 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 71.01 |
cLogP: | 4.48 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-5ba9a1cb-3
0.768
PET-UNK-5ba9a1cb-2
0.750
MAT-POS-4223bc15-25
0.701
ALF-EVA-0e90125c-9
0.699
MAT-POS-4223bc15-26
0.687
MAT-POS-4223bc15-27
0.687
EDJ-MED-c40d95bc-2
0.684
PET-UNK-162c14b2-1
0.684
MAT-POS-4223bc15-21
0.684
MAT-POS-61f37a1a-12
0.684
RAL-THA-ee48ba5f-4
0.680
EDJ-MED-e9a22d5d-1
0.677
EDJ-MED-fa7708b3-2
0.676
RAL-THA-ee48ba5f-5
0.670
MAT-POS-4223bc15-23
0.670
MAT-POS-8293a91a-5
0.670
MAT-POS-8293a91a-4
0.670
MIC-UNK-482af05e-2
0.670
MAT-UNK-04ae9652-1
0.670
EDJ-MED-fa7708b3-3
0.670
MIC-UNK-482af05e-1
0.657
MAT-POS-4223bc15-22
0.657
MAT-POS-4223bc15-24
0.657
MAT-POS-4223bc15-28
0.650
EDJ-MED-fa7708b3-1
0.644
MAT-UNK-35705829-1
0.644
RAL-THA-ee48ba5f-1
0.644
RAL-THA-ee48ba5f-6
0.642
RAL-THA-ee48ba5f-2
0.638
JOH-UNI-ededfdb6-1
0.638
MAT-POS-5cd9ea36-13
0.638
MAT-UNK-f490e871-1
0.638
MAT-POS-5cd9ea36-15
0.632
MAT-POS-dd3ad2b5-3
0.630
PET-UNK-37251634-4
0.630
PET-UNK-37251634-12
0.630
MAT-POS-4223bc15-6
0.627
EDJ-MED-c40d95bc-1
0.627
MAT-POS-dd3ad2b5-1
0.626
BEN-DND-f2e727cd-6
0.626
CLI-TLC-36f34aa2-1
0.626
EDJ-MED-c82a5324-2
0.620
EDJ-MED-c82a5324-3
0.620
MAT-POS-4223bc15-18
0.618
NIR-WEI-dcc3321b-6
0.615
MAT-POS-dd3ad2b5-2
0.614
MAT-POS-4223bc15-19
0.614
PET-UNK-9b23ef84-2
0.614
MAT-POS-24589f88-2
0.614
MAT-POS-24589f88-3
0.614
RAL-THA-6e4c80cf-1
0.614
MAT-POS-dd3ad2b5-4
0.614
RAL-THA-ee48ba5f-3
0.609
PET-UNK-d61f3ea6-2
0.606
PET-UNK-af70882d-2
0.602
PET-UNK-9b23ef84-6
0.602
MAT-POS-4223bc15-34
0.602
BRU-THA-d60fe444-1
0.600
MAT-POS-4223bc15-35
0.600
EDJ-MED-12c4873b-1
0.598
MAT-POS-dd3ad2b5-5
0.596
MAT-POS-4223bc15-3
0.596
MAT-POS-4223bc15-1
0.596
MAT-POS-4223bc15-17
0.596
RAL-THA-6e4c80cf-2
0.594
MAT-POS-4223bc15-20
0.594
EDJ-MED-1981ceba-2
0.594
DAR-DIA-4987d2cd-1
0.593
EDJ-MED-12c4873b-3
0.590
MAT-POS-4223bc15-2
0.590
MAT-POS-5cd9ea36-2
0.589
MAT-POS-5cd9ea36-17
0.589
DAR-DIA-4987d2cd-2
0.589
MAT-POS-4223bc15-5
0.589
MAT-POS-4223bc15-33
0.589
BRU-THA-98e973b9-1
0.585
MAT-POS-4223bc15-13
0.585
EDJ-MED-76744c27-3
0.583
MAT-POS-5cd9ea36-24
0.583
MAT-POS-4223bc15-37
0.582
ALF-EVA-07677224-5
0.580
CLI-TLC-3a13eaf2-1
0.579
BEN-DND-32596b04-7
0.579
NIR-WEI-dcc3321b-3
0.579
MAT-POS-4223bc15-32
0.578
PET-UNK-af70882d-4
0.578
PET-UNK-af70882d-3
0.578
EDJ-MED-76744c27-5
0.578
MAT-POS-5cd9ea36-3
0.578
EDJ-MED-7f6e5b75-1
0.578
MAT-POS-4223bc15-14
0.577
ALF-EVA-07677224-6
0.577
VLA-UNK-5b0345c3-3
0.575
MAT-POS-4223bc15-7
0.574
MAT-POS-4223bc15-15
0.574
RAL-THA-6e4c80cf-3
0.574
MAT-POS-5cd9ea36-16
0.573
RAL-THA-952697e1-1
0.573
PET-UNK-d61f3ea6-3
0.573
PET-UNK-ff046148-1
0.573