Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2CC2CC2)CCOc2ccc(Cl)cc21 |
MW: | 476.2 |
Fraction sp3: | 0.44 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 69.04 |
cLogP: | 5.51 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
MIC-UNK-deda7a44-9
0.794
MIC-UNK-deda7a44-2
0.730
MIC-UNK-deda7a44-3
0.713
MIC-UNK-deda7a44-4
0.689
ADA-UCB-b1b30a00-5
0.657
MIC-UNK-deda7a44-1
0.657
EDG-MED-fe7487f8-7
0.643
MIC-UNK-4ce148f7-2
0.631
MIC-UNK-4ce148f7-3
0.615
MIC-UNK-4ce148f7-1
0.598
MIC-UNK-4ce148f7-4
0.596
BRU-THA-a358fbdd-4
0.534
MIK-NEW-9ae4bfeb-1
0.534
JOH-UNI-766085ab-1
0.534
EDG-MED-fe7487f8-6
0.534
PAU-WIS-d4065696-3
0.478
JAN-GHE-299e5c7e-1
0.468
JAN-GHE-299e5c7e-2
0.460
BRU-THA-a358fbdd-6
0.449
JOH-UNI-d0d90dc1-2
0.441
ALP-POS-477dc5b7-3
0.430
EDG-MED-971238d3-8
0.425
EDG-MED-971238d3-9
0.424
JAG-UCB-706446eb-3
0.424
EDG-MED-971238d3-6
0.424
EDG-MED-971238d3-7
0.413
BRU-THA-a358fbdd-2
0.413
RAL-THA-58fba2bc-3
0.412
EDG-MED-971238d3-3
0.412
BRU-THA-a358fbdd-1
0.409
DAR-DIA-6a508060-9
0.406
VLA-UCB-05e51b3f-13
0.406
VLA-UCB-50c39ae8-10
0.406
NAU-LAT-e1818702-5
0.404
EDJ-MED-28ec730d-1
0.400
KAD-UNI-8a629cb0-14
0.398
JAG-UCB-706446eb-1
0.398
EDJ-MED-28ec730d-2
0.398
KAD-UNI-8a629cb0-48
0.397
VLA-UCB-34f3ed0c-10
0.397
KAD-UNI-8a629cb0-16
0.393
CHO-MSK-a31cca77-2
0.391
MAT-POS-e6dd326d-9
0.390
JAN-GHE-299e5c7e-4
0.390
KAD-UNI-8a629cb0-26
0.389
JAN-GHE-f4ca5a00-4
0.387
JOH-UNI-9ad7e798-1
0.387
ERI-UCB-9c7ec71b-1
0.387
KAD-UNI-8a629cb0-36
0.387
EDJ-MED-d203f206-11
0.387
JAG-UCB-c61058a9-12
0.386
DAR-DIA-6a508060-13
0.386
JAG-UCB-706446eb-2
0.386
JAG-UCB-706446eb-4
0.386
MAT-POS-45b13633-3
0.385
MAT-POS-e6dd326d-3
0.385
EDG-MED-21720aac-9
0.385
JAG-UCB-a3ef7265-20
0.384
JAG-UCB-119787ef-1
0.384
MAT-POS-968e8d9c-1
0.384
EDJ-MED-f893e2a1-6
0.383
KAD-UNI-8a629cb0-25
0.383
DAR-DIA-ecdbc7dd-18
0.383
KAD-UNI-8a629cb0-32
0.382
MIC-UNK-deda7a44-5
0.382
NAU-LAT-8502cac5-2
0.382
JAG-UCB-c61058a9-18
0.382
EDJ-MED-40433386-5
0.382
KAD-UNI-8a629cb0-38
0.381
KAD-UNI-8a629cb0-27
0.381
KAD-UNI-cb0f2bbc-11
0.380
MAT-POS-a3f7f96a-7
0.380
MAT-POS-e6dd326d-2
0.380
MAT-POS-45b13633-2
0.380
EDJ-MED-f893e2a1-8
0.379
KAD-UNI-8a629cb0-39
0.379
EDG-MED-21720aac-7
0.377
EDG-MED-21720aac-12
0.377
KAD-UNI-8a629cb0-47
0.377
EDJ-MED-424a8a89-2
0.376
EDG-MED-971238d3-2
0.375
MAT-POS-9db1e783-2
0.375
DAR-DIA-ecdbc7dd-16
0.375
DAR-DIA-ecdbc7dd-13
0.374
KAD-UNI-8a629cb0-18
0.373
EDJ-MED-15e90dfc-6
0.373
KAD-UNI-cb0f2bbc-22
0.373
EDG-MED-ba1ac7b9-1
0.373
MAT-POS-61f37a1a-3
0.373
MAT-POS-e6dd326d-8
0.373
MAT-POS-e6dd326d-11
0.373
RAL-THA-e002e396-5
0.373
NAU-LAT-e1818702-6
0.373
EDJ-MED-60df06f3-1
0.372
MAT-POS-45b13633-1
0.372
MAT-POS-e6dd326d-1
0.372
MAT-POS-2bb0cf2b-1
0.372
EDG-MED-971238d3-5
0.372
EDG-MED-21720aac-6
0.371
ALP-POS-67d5babe-1
0.371