Molecular Properties | |
SMILES: | O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)C1CCOc2ccc(Cl)cc21 |
MW: | 436.17 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 66.49 |
cLogP: | 3.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UCB-1dbca3b4-15
ERI-UCB-b3e6b0c2-14
0.792
MAK-UNK-8be7dca9-5
0.708
MAK-UNK-8be7dca9-2
0.694
ALF-EVA-5b152d2f-8
0.694
ERI-UCB-b3e6b0c2-13
0.645
MAK-UNK-8be7dca9-9
0.643
PET-UNK-6314f867-1
0.624
MAK-UNK-8be7dca9-4
0.623
ERI-UCB-b3e6b0c2-6
0.617
ALF-EVA-5b152d2f-5
0.602
MAT-POS-b3e365b9-2
0.596
VLA-UCB-1dbca3b4-15
0.596
BEN-DND-4f474d93-3
0.596
BEN-DND-4f474d93-1
0.596
ALP-POS-ce760d3f-2
0.596
MAT-POS-f7918075-1
0.596
MAT-POS-b3e365b9-1
0.596
MAK-UNK-83e0a0b4-2
0.579
RUB-POS-1325a9ea-10
0.577
WIL-UCB-7ba4ac3a-1
0.573
MAK-UNK-8be7dca9-8
0.571
EDG-MED-5d232de5-1
0.559
EDJ-MED-ba7e64f2-1
0.559
ALP-POS-696356e4-1
0.559
EDG-MED-5d232de5-2
0.559
BEN-DND-4f474d93-2
0.559
ALP-POS-ce760d3f-7
0.559
ALP-POS-ce760d3f-3
0.559
BEN-DND-c852c98b-4
0.559
MAK-UNK-8be7dca9-7
0.558
ALF-EVA-5b152d2f-2
0.548
BEN-DND-c852c98b-1
0.547
ALF-EVA-5b152d2f-7
0.542
ERI-UCB-b3e6b0c2-10
0.538
BEN-DND-c852c98b-3
0.538
MAT-POS-f9802937-7
0.538
BEN-DND-c852c98b-5
0.538
ADA-UCB-dc2b944c-8
0.533
BEN-DND-c852c98b-7
0.533
ALF-EVA-ced740bd-1
0.533
BEN-DND-c852c98b-6
0.523
BEN-DND-c852c98b-2
0.518
BEN-DND-c852c98b-10
0.514
BEN-DND-a7517465-8
0.514
NAU-LAT-b7d8c353-8
0.514
MAK-UNK-8be7dca9-6
0.514
BEN-DND-a7517465-3
0.509
BEN-DND-a7517465-5
0.509
BEN-DND-a7517465-2
0.509
NAU-LAT-b7d8c353-2
0.509
LON-WEI-0a73fcb8-7
0.505
BEN-DND-a7517465-1
0.500
BEN-DND-a7517465-6
0.500
ERI-UCB-b3e6b0c2-5
0.500
JOH-SUS-a69c159d-5
0.500
ERI-UCB-b3e6b0c2-4
0.492
ALF-EVA-5b152d2f-1
0.491
ALF-EVA-5b152d2f-3
0.491
ALF-EVA-ced740bd-2
0.486
ADA-UCB-dc2b944c-12
0.486
BEN-DND-a7517465-10
0.486
JOH-SUS-a69c159d-1
0.486
BEN-DND-c852c98b-8
0.486
MAT-POS-b3e365b9-3
0.485
BRU-CON-c4e3408a-1
0.485
MAT-POS-b3e365b9-4
0.485
DAR-DIA-6a508060-6
0.485
JAN-GHE-f4ca5a00-13
0.485
NAU-LAT-b7d8c353-6
0.482
EDG-MED-0e5afe9d-1
0.482
EDJ-MED-fb4b7746-4
0.482
NAU-LAT-b7d8c353-5
0.482
ADA-UCB-dc2b944c-11
0.481
BEN-DND-c852c98b-9
0.478
BEN-DND-a7517465-9
0.478
JOH-SUS-a69c159d-3
0.477
EDJ-MED-fb4b7746-2
0.477
EDJ-MED-fb4b7746-3
0.477
RAL-THA-b00e3cbf-1
0.477
EDG-MED-0e5afe9d-2
0.477
JOH-SUS-a69c159d-4
0.477
JOH-UNI-1b27fa5e-1
0.477
MAK-UNK-f481d203-1
0.476
MAK-UNK-f481d203-2
0.476
EDJ-MED-e9694d2b-1
0.476
MAK-UNK-919546f0-1
0.476
ERI-UCB-9c7ec71b-2
0.476
MAT-POS-11b63608-1
0.472
JOH-SUS-a69c159d-2
0.472
ERI-UCB-b3e6b0c2-15
0.470
RAL-THA-3d7a794f-4
0.466
EDJ-MED-fb4b7746-1
0.464
BEN-DND-a7517465-11
0.464
MAT-POS-2bb0cf2b-2
0.464
JAG-UCB-52b62a6f-13
0.464
ROB-UNI-569bc02e-7
0.464
NAU-LAT-b7d8c353-1
0.462
VLA-UCB-53bdeed6-3
0.462
BEN-DND-a7517465-7
0.459
ADA-UCB-b1b30a00-8
0.459