Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccccc2)CCOc2ccc(Cl)cc21 |
MW: | 408.14 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 69.04 |
cLogP: | 4.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
MIC-UNK-4ce148f7-3
0.835
MIC-UNK-4ce148f7-4
0.780
MIC-UNK-deda7a44-2
0.769
EDG-MED-fe7487f8-7
0.753
MIC-UNK-deda7a44-3
0.660
MIC-UNK-4ce148f7-1
0.656
MIC-UNK-deda7a44-4
0.653
ADA-UCB-b1b30a00-5
0.636
MIC-UNK-deda7a44-1
0.636
MIC-UNK-deda7a44-8
0.631
MIC-UNK-deda7a44-9
0.613
EDG-MED-fe7487f8-6
0.587
JOH-UNI-766085ab-1
0.587
MIK-NEW-9ae4bfeb-1
0.587
BRU-THA-a358fbdd-4
0.587
PAU-WIS-d4065696-3
0.535
JAN-GHE-299e5c7e-1
0.495
BRU-THA-a358fbdd-6
0.490
JAN-GHE-299e5c7e-2
0.485
JOH-UNI-d0d90dc1-2
0.480
BRU-THA-a358fbdd-2
0.479
BRU-THA-a358fbdd-1
0.459
JAG-UCB-706446eb-8
0.436
ERI-UCB-9c7ec71b-1
0.434
JAN-GHE-f4ca5a00-4
0.434
JOH-UNI-9ad7e798-1
0.434
JAG-UCB-c61058a9-12
0.431
CHO-MSK-a31cca77-2
0.430
EDG-MED-21720aac-12
0.426
NAU-LAT-e1818702-5
0.424
EDG-MED-21720aac-11
0.419
NAU-LAT-e1818702-1
0.419
EDG-MED-21720aac-9
0.419
JAN-GHE-f4ca5a00-12
0.419
JAG-UCB-706446eb-3
0.418
EDG-MED-971238d3-9
0.418
EDG-MED-21720aac-5
0.418
EDG-MED-971238d3-2
0.417
MAT-POS-9db1e783-2
0.417
JAG-UCB-a3ef7265-20
0.416
JAG-UCB-119787ef-1
0.416
MAT-POS-968e8d9c-1
0.416
MIC-UNK-deda7a44-5
0.414
JAG-UCB-c61058a9-18
0.414
NAU-LAT-8502cac5-2
0.414
EDJ-MED-d203f206-11
0.413
EDG-MED-21720aac-7
0.411
JAN-GHE-299e5c7e-4
0.407
EDG-MED-971238d3-8
0.407
EDG-MED-971238d3-3
0.405
EDG-MED-971238d3-6
0.405
EDG-MED-971238d3-10
0.405
RAL-THA-58fba2bc-3
0.405
MAT-POS-45b13633-4
0.405
RAL-THA-58fba2bc-1
0.405
EDG-MED-21720aac-6
0.404
NAU-LAT-e1818702-6
0.404
EDG-MED-fe7487f8-2
0.404
EDG-MED-4b32601a-1
0.404
NAU-LAT-e1818702-2
0.402
NAU-LAT-8502cac5-3
0.402
DAR-DIA-ecdbc7dd-13
0.402
MAT-POS-e6dd326d-3
0.402
MAT-POS-45b13633-3
0.402
ALP-POS-477dc5b7-3
0.400
MAT-POS-2bb0cf2b-1
0.400
EDG-MED-971238d3-5
0.400
EDG-MED-21720aac-4
0.400
MAT-POS-45b13633-1
0.400
MAT-POS-e6dd326d-1
0.400
MAT-POS-e6dd326d-11
0.400
JAG-UCB-7b680c2b-1
0.398
RAL-THA-e002e396-1
0.398
EDG-MED-21720aac-8
0.398
EDJ-MED-40433386-5
0.397
EDG-MED-ba1ac7b9-3
0.397
MAT-POS-45b13633-2
0.396
MAT-POS-e6dd326d-2
0.396
JOH-UNI-04a01eac-2
0.396
EDG-MED-21720aac-10
0.396
EDG-MED-971238d3-7
0.395
DAR-DIA-ecdbc7dd-4
0.395
EDJ-MED-f893e2a1-8
0.395
KAD-UNI-cb0f2bbc-11
0.394
MAT-POS-a3f7f96a-7
0.394
DAR-DIA-ecdbc7dd-5
0.393
RAL-THA-e002e396-13
0.393
MAT-POS-5d65ec79-1
0.391
MAT-POS-f9802937-3
0.391
MAT-POS-f9802937-4
0.391
EDG-MED-ba1ac7b9-16
0.391
ALP-UNI-0676e700-15
0.391
ALP-POS-67d5babe-2
0.391
EDG-MED-fe7487f8-11
0.390
DAR-DIA-ecdbc7dd-16
0.390
JAG-UCB-c61058a9-8
0.388
MAT-POS-e6dd326d-12
0.388
DAR-DIA-ecdbc7dd-3
0.388
MAT-POS-e6dd326d-8
0.388
EDJ-MED-f893e2a1-6
0.387