Molecular Properties | |
SMILES: | CC(C)(C)S[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1 |
MW: | 406.12 |
Fraction sp3: | 0.53 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 69.04 |
cLogP: | 4.28 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
EDG-MED-fe7487f8-2
0.671
EDG-MED-4b32601a-1
0.671
JAN-GHE-299e5c7e-4
0.644
MIC-UNK-deda7a44-5
0.600
JAG-UCB-c61058a9-18
0.600
NAU-LAT-8502cac5-2
0.600
MAT-POS-968e8d9c-1
0.544
JAG-UCB-119787ef-1
0.544
JAG-UCB-a3ef7265-20
0.544
ERI-UCB-9c7ec71b-4
0.500
RAL-THA-f8a0f917-3
0.495
MIK-NEW-7f99bfc4-1
0.495
EDG-MED-fe7487f8-11
0.495
EDG-MED-fe7487f8-8
0.484
NAU-LAT-8502cac5-3
0.479
ADA-UCB-b1b30a00-7
0.470
ROB-UNI-569bc02e-1
0.470
JAN-GHE-299e5c7e-3
0.467
ERI-UCB-a38d41be-1
0.455
EDG-MED-fe7487f8-10
0.453
JAG-UCB-c61058a9-19
0.447
EDG-MED-fe7487f8-13
0.442
JAN-GHE-299e5c7e-1
0.440
RAL-THA-5ed3c24e-2
0.439
RAL-THA-5ed3c24e-1
0.438
JAG-UCB-c61058a9-21
0.433
JOH-UNI-d0d90dc1-3
0.424
EDG-MED-fe7487f8-4
0.423
JAN-GHE-f4ca5a00-4
0.423
JOH-UNI-9ad7e798-1
0.423
ERI-UCB-9c7ec71b-1
0.423
EDG-MED-fe7487f8-6
0.420
JOH-UNI-766085ab-1
0.420
MIK-NEW-9ae4bfeb-1
0.420
BRU-THA-a358fbdd-4
0.420
EDG-MED-fe7487f8-14
0.418
RAL-THA-5ed3c24e-3
0.418
EDJ-MED-fb79a796-2
0.415
EDJ-MED-fb79a796-1
0.415
JAN-GHE-299e5c7e-2
0.406
EDG-MED-a20b5824-1
0.404
JAG-UCB-c61058a9-17
0.404
BRU-THA-a358fbdd-3
0.404
EDG-MED-fe7487f8-5
0.402
JAG-UCB-c61058a9-32
0.400
BAR-COM-ace1b61b-1
0.398
RAL-THA-b74298ba-1
0.398
RAL-THA-f8a0f917-2
0.396
RAL-THA-6ca1b233-2
0.396
EDG-MED-fe7487f8-7
0.394
JAG-UCB-c61058a9-34
0.394
RAL-THA-6ca1b233-4
0.392
JAG-UCB-c61058a9-12
0.392
BRU-THA-a358fbdd-7
0.392
RAL-THA-b74298ba-3
0.390
RAL-THA-6ca1b233-3
0.390
JAG-UCB-c61058a9-1
0.390
JAG-UCB-c61058a9-8
0.390
EDG-MED-fe7487f8-9
0.390
JAG-UCB-47403a7c-1
0.390
JOH-UNI-04a01eac-1
0.386
PAU-WIS-d4065696-3
0.385
MAT-POS-e478a234-1
0.385
JAG-UCB-c61058a9-27
0.384
BEN-BAS-5c03e89e-1
0.383
BAR-COM-ace1b61b-2
0.383
EDG-MED-fe7487f8-3
0.382
RAL-THA-6ca1b233-1
0.382
MIC-UNK-4ce148f7-2
0.382
MIC-UNK-4ce148f7-3
0.382
EDG-MED-fe7487f8-15
0.380
BRU-THA-a358fbdd-5
0.380
NAU-LAT-8502cac5-5
0.380
JAG-UCB-c61058a9-38
0.380
BAR-COM-ace1b61b-3
0.380
EDG-MED-4b32601a-2
0.379
RAL-THA-b74298ba-2
0.379
EDG-MED-fe7487f8-1
0.379
ANT-OPE-3d7cb11b-3
0.379
EDJ-MED-0e996074-1
0.378
EDJ-MED-2c295496-1
0.378
JAG-UCB-c61058a9-3
0.376
BRU-THA-a358fbdd-6
0.376
RAL-THA-f8a0f917-1
0.376
JAG-UCB-c61058a9-37
0.376
NAU-LAT-8502cac5-6
0.375
NAU-LAT-e1818702-4
0.375
NAU-LAT-e1818702-3
0.375
BRU-CON-67e07230-1
0.375
BAR-COM-ace1b61b-4
0.374
NAU-LAT-8502cac5-4
0.372
EDJ-MED-fb79a796-3
0.372
MIC-UNK-deda7a44-9
0.369
JAG-UCB-c61058a9-35
0.368
ANT-OPE-06da2058-1
0.366
EDJ-MED-e4b030d8-11
0.364
MAT-POS-8a69d52e-4
0.364
BRU-THA-01b12488-1
0.364
MAT-POS-8a69d52e-6
0.364
ADA-UCB-dc2b944c-14
0.364