Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21 |
MW: | 428.2 |
Fraction sp3: | 0.61 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 69.04 |
cLogP: | 5.29 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
ADA-UCB-b1b30a00-5
1.000
MIC-UNK-4ce148f7-1
0.737
MIC-UNK-deda7a44-3
0.704
MIC-UNK-deda7a44-2
0.687
EDG-MED-fe7487f8-7
0.685
MIC-UNK-deda7a44-8
0.657
MIC-UNK-deda7a44-4
0.648
MIC-UNK-4ce148f7-2
0.636
MIC-UNK-4ce148f7-3
0.636
MIC-UNK-deda7a44-9
0.624
MIC-UNK-4ce148f7-4
0.600
DAR-DIA-6a508060-9
0.582
VLA-UCB-50c39ae8-10
0.582
VLA-UCB-05e51b3f-13
0.582
EDG-MED-fe7487f8-6
0.551
BRU-THA-a358fbdd-4
0.551
MIK-NEW-9ae4bfeb-1
0.551
JOH-UNI-766085ab-1
0.551
PAU-WIS-d4065696-3
0.505
ALP-POS-477dc5b7-3
0.505
JAN-GHE-299e5c7e-2
0.472
JAN-GHE-299e5c7e-1
0.467
JOH-UNI-d0d90dc1-2
0.439
BRU-THA-a358fbdd-6
0.433
NAU-LAT-e1818702-6
0.422
NAU-LAT-e1818702-5
0.413
JAN-GHE-299e5c7e-4
0.411
EDG-MED-971238d3-8
0.410
BRU-THA-a358fbdd-2
0.410
JAN-GHE-f4ca5a00-4
0.410
ERI-UCB-9c7ec71b-1
0.410
JOH-UNI-9ad7e798-1
0.410
EDG-MED-971238d3-6
0.409
EDG-MED-971238d3-9
0.409
JAG-UCB-706446eb-3
0.409
EDG-MED-21720aac-9
0.408
JAG-UCB-c61058a9-12
0.407
BRU-THA-a358fbdd-1
0.406
EDG-MED-21720aac-7
0.400
EDG-MED-21720aac-12
0.400
EDG-MED-971238d3-7
0.398
EDJ-MED-28ec730d-1
0.397
EDG-MED-971238d3-3
0.397
RAL-THA-58fba2bc-3
0.397
EDG-MED-21720aac-6
0.394
KAD-UNI-8a629cb0-48
0.394
MAT-POS-968e8d9c-1
0.393
JAG-UCB-a3ef7265-20
0.393
JAG-UCB-119787ef-1
0.393
NAU-LAT-8502cac5-2
0.390
MIC-UNK-deda7a44-5
0.390
JAG-UCB-c61058a9-18
0.390
KAD-UNI-8a629cb0-25
0.390
EDG-MED-21720aac-8
0.388
EDG-MED-21720aac-10
0.386
ERI-UCB-9c7ec71b-4
0.385
KAD-UNI-8a629cb0-14
0.385
JAG-UCB-706446eb-1
0.384
EDJ-MED-28ec730d-2
0.383
JAG-UCB-c61058a9-8
0.380
EDG-MED-21720aac-5
0.378
CHO-MSK-a31cca77-2
0.377
MAT-POS-a3f7f96a-7
0.377
KAD-UNI-cb0f2bbc-11
0.377
EDG-MED-21720aac-4
0.376
KAD-UNI-8a629cb0-24
0.376
JOH-UNI-04a01eac-2
0.375
EDJ-MED-d203f206-11
0.373
VLA-UCB-34f3ed0c-10
0.372
EDJ-MED-424a8a89-2
0.372
JAG-UCB-706446eb-2
0.371
JAG-UCB-706446eb-4
0.371
DAR-DIA-6a508060-13
0.371
EDG-MED-fe7487f8-2
0.369
EDG-MED-4b32601a-1
0.369
EDJ-MED-f893e2a1-6
0.369
KAD-UNI-8a629cb0-32
0.368
KAD-UNI-8a629cb0-38
0.368
EDJ-MED-40433386-5
0.367
NAU-LAT-8502cac5-3
0.367
RAL-THA-f8a0f917-1
0.367
ALP-POS-67d5babe-1
0.367
KAD-UNI-8a629cb0-27
0.366
EDG-MED-21720aac-11
0.366
MAT-POS-e6dd326d-2
0.364
MAT-POS-45b13633-2
0.364
KAD-UNI-8a629cb0-39
0.364
KAD-UNI-8a629cb0-26
0.364
EDJ-MED-f893e2a1-8
0.364
DAR-DIA-ecdbc7dd-4
0.364
KAD-UNI-8a629cb0-36
0.363
DAR-DIA-ecdbc7dd-11
0.363
EDJ-MED-8c98ee63-1
0.362
JAN-GHE-299e5c7e-5
0.362
EDJ-MED-d203f206-22
0.361
EDJ-MED-d203f206-41
0.361
DAR-DIA-ecdbc7dd-16
0.360
EDJ-MED-d203f206-27
0.360
MAT-POS-9db1e783-2
0.359
EDG-MED-971238d3-2
0.359