Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21 |
MW: | 426.13 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 69.04 |
cLogP: | 4.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
MIC-UNK-4ce148f7-2
0.835
MIC-UNK-4ce148f7-4
0.800
MIC-UNK-deda7a44-3
0.769
EDG-MED-fe7487f8-7
0.733
MIC-UNK-deda7a44-4
0.670
MIC-UNK-deda7a44-2
0.660
MIC-UNK-4ce148f7-1
0.656
ADA-UCB-b1b30a00-5
0.636
MIC-UNK-deda7a44-1
0.636
MIC-UNK-deda7a44-8
0.615
JOH-UNI-766085ab-1
0.604
EDG-MED-fe7487f8-6
0.587
MIK-NEW-9ae4bfeb-1
0.587
BRU-THA-a358fbdd-4
0.587
MIC-UNK-deda7a44-9
0.583
PAU-WIS-d4065696-3
0.535
JAN-GHE-299e5c7e-1
0.495
JAN-GHE-299e5c7e-2
0.485
JOH-UNI-d0d90dc1-2
0.480
BRU-THA-a358fbdd-6
0.459
BRU-THA-a358fbdd-2
0.449
ERI-UCB-9c7ec71b-1
0.434
JAN-GHE-f4ca5a00-4
0.434
JOH-UNI-9ad7e798-1
0.434
JAG-UCB-c61058a9-12
0.431
BRU-THA-a358fbdd-1
0.430
EDG-MED-21720aac-9
0.419
JAG-UCB-119787ef-1
0.416
JAG-UCB-a3ef7265-20
0.416
MAT-POS-968e8d9c-1
0.416
NAU-LAT-8502cac5-2
0.414
MIC-UNK-deda7a44-5
0.414
JAG-UCB-c61058a9-18
0.414
EDG-MED-21720aac-7
0.411
EDG-MED-21720aac-12
0.411
NAU-LAT-e1818702-5
0.410
JOH-UNI-04a01eac-2
0.410
JAN-GHE-299e5c7e-4
0.407
CHO-MSK-a31cca77-2
0.407
EDG-MED-21720aac-6
0.404
EDG-MED-21720aac-11
0.404
EDG-MED-4b32601a-1
0.404
EDG-MED-fe7487f8-2
0.404
EDG-MED-21720aac-5
0.402
EDG-MED-21720aac-4
0.400
JAG-UCB-706446eb-8
0.400
EDG-MED-21720aac-8
0.398
EDG-MED-21720aac-10
0.396
EDJ-MED-d203f206-11
0.391
EDG-MED-fe7487f8-11
0.390
NAU-LAT-e1818702-6
0.390
JAN-GHE-f4ca5a00-12
0.389
NAU-LAT-e1818702-1
0.389
NAU-LAT-8502cac5-3
0.388
JAG-UCB-c61058a9-8
0.388
EDJ-MED-f893e2a1-6
0.387
RAL-THA-e002e396-1
0.386
EDG-MED-971238d3-8
0.383
JAN-GHE-299e5c7e-5
0.382
ERI-UCB-9c7ec71b-4
0.381
EDG-MED-971238d3-9
0.381
RAL-THA-58fba2bc-3
0.381
JAG-UCB-706446eb-3
0.381
EDG-MED-971238d3-3
0.381
EDG-MED-971238d3-6
0.381
ALP-UNI-0676e700-15
0.380
EDG-MED-971238d3-2
0.378
MAT-POS-9db1e783-2
0.378
MAT-POS-e6dd326d-3
0.377
MAT-POS-45b13633-3
0.377
DAR-DIA-ecdbc7dd-13
0.377
ALP-POS-477dc5b7-3
0.376
RAL-THA-e002e396-5
0.376
EDJ-MED-f893e2a1-5
0.376
RAL-THA-6ca1b233-3
0.375
MAT-POS-e6dd326d-1
0.375
MAT-POS-2bb0cf2b-1
0.375
MAT-POS-45b13633-1
0.375
EDG-MED-971238d3-5
0.375
EDJ-MED-40433386-5
0.374
RAL-THA-e002e396-2
0.374
ADA-UCB-b1b30a00-4
0.374
NAU-LAT-e1818702-2
0.374
KAD-UNI-cb0f2bbc-11
0.373
MAT-POS-a3f7f96a-7
0.373
ADA-UCB-b1b30a00-7
0.373
ROB-UNI-569bc02e-1
0.373
EDJ-MED-f893e2a1-9
0.372
MAT-POS-45b13633-2
0.372
MAT-POS-e6dd326d-2
0.372
JOH-UNI-04a01eac-1
0.371
RAL-THA-e002e396-6
0.371
DAR-DIA-ecdbc7dd-4
0.371
EDJ-MED-f893e2a1-8
0.371
EDG-MED-971238d3-7
0.371
EDG-MED-fe7487f8-12
0.370
DAR-DIA-ecdbc7dd-5
0.370
ALP-POS-67d5babe-2
0.369
EDG-MED-ba1ac7b9-16
0.369
KAD-UNI-8a629cb0-48
0.369