Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2)CCOc2ccc(Cl)cc21 |
MW: | 422.15 |
Fraction sp3: | 0.35 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 69.04 |
cLogP: | 4.56 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
MIC-UNK-deda7a44-3
0.824
MIC-UNK-deda7a44-4
0.792
MIC-UNK-4ce148f7-2
0.769
MIC-UNK-deda7a44-8
0.730
EDG-MED-fe7487f8-7
0.711
MIC-UNK-deda7a44-9
0.709
MIC-UNK-deda7a44-1
0.687
ADA-UCB-b1b30a00-5
0.687
MIC-UNK-4ce148f7-3
0.660
MIC-UNK-4ce148f7-4
0.653
MIC-UNK-4ce148f7-1
0.624
EDG-MED-fe7487f8-6
0.557
BRU-THA-a358fbdd-4
0.557
MIK-NEW-9ae4bfeb-1
0.557
JOH-UNI-766085ab-1
0.557
PAU-WIS-d4065696-3
0.509
JAN-GHE-299e5c7e-1
0.471
BRU-THA-a358fbdd-6
0.465
JAN-GHE-299e5c7e-2
0.463
JOH-UNI-d0d90dc1-2
0.457
EDG-MED-971238d3-9
0.450
JAG-UCB-706446eb-3
0.450
BRU-THA-a358fbdd-2
0.441
EDG-MED-971238d3-8
0.439
EDG-MED-971238d3-6
0.438
BRU-THA-a358fbdd-1
0.437
ALP-POS-477dc5b7-3
0.431
EDG-MED-971238d3-7
0.426
RAL-THA-58fba2bc-3
0.425
EDG-MED-971238d3-3
0.425
KAD-UNI-8a629cb0-14
0.421
KAD-UNI-8a629cb0-48
0.419
EDG-MED-21720aac-12
0.418
NAU-LAT-e1818702-5
0.417
JOH-UNI-9ad7e798-1
0.413
JAN-GHE-f4ca5a00-4
0.413
ERI-UCB-9c7ec71b-1
0.413
EDG-MED-21720aac-9
0.412
EDJ-MED-28ec730d-1
0.412
JAG-UCB-c61058a9-12
0.411
EDJ-MED-28ec730d-2
0.410
VLA-UCB-34f3ed0c-10
0.408
VLA-UCB-05e51b3f-13
0.407
DAR-DIA-6a508060-9
0.407
VLA-UCB-50c39ae8-10
0.407
EDG-MED-21720aac-10
0.404
EDG-MED-21720aac-7
0.404
CHO-MSK-a31cca77-2
0.402
KAD-UNI-cb0f2bbc-11
0.400
MAT-POS-a3f7f96a-7
0.400
JAG-UCB-706446eb-1
0.398
MAT-POS-9db1e783-2
0.398
EDG-MED-971238d3-2
0.398
NAU-LAT-e1818702-6
0.398
NAU-LAT-e1818702-1
0.398
JAN-GHE-f4ca5a00-12
0.398
EDG-MED-21720aac-6
0.398
KAD-UNI-8a629cb0-36
0.397
EDJ-MED-d203f206-11
0.397
DAR-DIA-6a508060-13
0.397
JAG-UCB-706446eb-2
0.397
JAG-UCB-706446eb-4
0.397
JAG-UCB-a3ef7265-20
0.396
JAG-UCB-119787ef-1
0.396
MAT-POS-968e8d9c-1
0.396
NAU-LAT-e1818702-2
0.396
EDG-MED-21720aac-5
0.396
JAG-UCB-c61058a9-18
0.394
NAU-LAT-8502cac5-2
0.394
MIC-UNK-deda7a44-5
0.394
KAD-UNI-8a629cb0-25
0.393
KAD-UNI-8a629cb0-38
0.391
KAD-UNI-8a629cb0-27
0.391
JAN-GHE-299e5c7e-4
0.389
KAD-UNI-8a629cb0-26
0.389
KAD-UNI-8a629cb0-39
0.389
MAT-POS-45b13633-4
0.388
RAL-THA-58fba2bc-1
0.388
EDG-MED-971238d3-10
0.388
KAD-UNI-8a629cb0-47
0.386
MAT-POS-e6dd326d-3
0.385
DAR-DIA-ecdbc7dd-13
0.385
MAT-POS-45b13633-3
0.385
EDG-MED-21720aac-11
0.384
MAT-POS-e6dd326d-11
0.383
NAU-LAT-8502cac5-3
0.383
JAG-UCB-c61058a9-8
0.383
MAT-POS-2bb0cf2b-1
0.383
MAT-POS-45b13633-1
0.383
MAT-POS-e6dd326d-1
0.383
EDG-MED-971238d3-5
0.383
EDJ-MED-f893e2a1-5
0.382
EDJ-MED-f893e2a1-3
0.382
KAD-UNI-8a629cb0-32
0.382
EDG-MED-21720aac-4
0.380
KAD-UNI-8a629cb0-35
0.380
ALP-POS-67d5babe-1
0.380
MAT-POS-45b13633-2
0.379
MAT-POS-e6dd326d-2
0.379
KAD-UNI-8a629cb0-24
0.379