Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@@H]1CCc2ccccc2O1 |
MW: | 284.13 |
Fraction sp3: | 0.4 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 69.04 |
cLogP: | 1.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
NAU-LAT-8502cac5-4
0.487
ANT-OPE-7b52af4b-1
0.463
EDJ-MED-2c295496-1
0.452
EDJ-MED-0e996074-1
0.452
NAU-LAT-8502cac5-5
0.437
ANT-OPE-06da2058-1
0.437
BRU-THA-a358fbdd-5
0.437
RAL-THA-f8a0f917-2
0.422
BRU-THA-a358fbdd-2
0.420
NAU-LAT-8502cac5-3
0.416
ANT-OPE-3d7cb11b-4
0.416
BRU-THA-a358fbdd-6
0.416
JAG-UCB-c61058a9-18
0.414
NAU-LAT-8502cac5-2
0.414
MIC-UNK-deda7a44-5
0.414
JAG-UCB-c61058a9-34
0.404
EDG-MED-fe7487f8-10
0.404
EDG-MED-fe7487f8-11
0.402
MIK-NEW-7f99bfc4-1
0.402
RAL-THA-f8a0f917-3
0.402
JAG-UCB-c61058a9-8
0.400
JAG-UCB-a3ef7265-20
0.400
JAG-UCB-119787ef-1
0.400
BRU-THA-a358fbdd-1
0.400
MAT-POS-968e8d9c-1
0.400
RAL-THA-f8a0f917-1
0.400
JAG-UCB-c61058a9-19
0.398
JOH-UNI-04a01eac-1
0.396
RAL-THA-5ed3c24e-1
0.389
RAL-THA-6ca1b233-4
0.387
EDG-MED-fe7487f8-2
0.387
EDG-MED-4b32601a-1
0.387
NAU-LAT-8502cac5-8
0.386
BRU-THA-a358fbdd-7
0.386
NAU-LAT-e1818702-1
0.386
JAN-GHE-f4ca5a00-12
0.386
RAL-THA-6ca1b233-3
0.385
EDG-MED-a20b5824-1
0.385
JAG-UCB-c61058a9-17
0.385
BRU-THA-a358fbdd-3
0.385
NAU-LAT-e1818702-3
0.384
RAL-THA-6ca1b233-1
0.376
RAL-THA-5ed3c24e-2
0.376
EDG-MED-fe7487f8-3
0.376
RAL-THA-6ca1b233-2
0.376
EDG-MED-fe7487f8-4
0.374
ANT-OPE-66a89c65-2
0.374
BRU-THA-a358fbdd-4
0.372
EDG-MED-fe7487f8-6
0.372
EDG-MED-4b32601a-2
0.372
ANT-OPE-3d7cb11b-3
0.372
EDG-MED-fe7487f8-1
0.372
MIK-NEW-9ae4bfeb-1
0.372
JAN-GHE-299e5c7e-3
0.371
NAU-LAT-e1818702-6
0.371
RAL-THA-5ed3c24e-3
0.370
BRU-CON-67e07230-1
0.368
BAR-COM-ace1b61b-4
0.367
JAN-GHE-299e5c7e-1
0.365
JAN-GHE-299e5c7e-4
0.364
JAN-GHE-299e5c7e-5
0.364
NAU-LAT-e1818702-5
0.363
ADA-UCB-b1b30a00-9
0.363
ERI-UCB-9c7ec71b-4
0.362
JAG-UCB-c61058a9-35
0.361
JAN-GHE-f4ca5a00-4
0.359
JOH-UNI-9ad7e798-1
0.359
JAN-GHE-f4ca5a00-11
0.359
ERI-UCB-9c7ec71b-1
0.359
JOH-UNI-766085ab-1
0.358
JAG-UCB-c61058a9-37
0.356
EDJ-MED-fb79a796-1
0.356
ANT-OPE-bf404da3-1
0.356
ROB-UNI-569bc02e-1
0.354
ADA-UCB-b1b30a00-7
0.354
MIC-UNK-4ce148f7-1
0.352
NAU-LAT-e1818702-2
0.352
NAU-LAT-e1818702-4
0.352
MAT-POS-e478a234-1
0.351
BAR-COM-ace1b61b-1
0.351
BAR-COM-ace1b61b-2
0.350
MIC-UNK-4ce148f7-2
0.350
EDG-MED-fe7487f8-7
0.347
JAN-GHE-299e5c7e-2
0.347
JAG-UCB-c61058a9-12
0.344
JAN-GHE-f4ca5a00-6
0.341
EDG-MED-fe7487f8-5
0.340
EDJ-MED-fb79a796-3
0.340
ERI-UCB-a38d41be-1
0.337
JAG-UCB-c61058a9-39
0.337
EDG-MED-fe7487f8-8
0.333
MIC-UNK-deda7a44-2
0.333
JAG-UCB-a3ef7265-19
0.333
BAR-COM-ace1b61b-3
0.333
JAG-UCB-c61058a9-38
0.333
EDJ-MED-fb79a796-2
0.330
MIC-UNK-deda7a44-9
0.328
PAU-WIS-d4065696-3
0.327
MIC-UNK-deda7a44-8
0.325
ALP-POS-beec22ab-1
0.324