Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21 |
MW: | 300.12 |
Fraction sp3: | 0.4 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 89.27 |
cLogP: | 1.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ANT-OPE-3d7cb11b-3
0.737
EDG-MED-4b32601a-2
0.737
EDG-MED-fe7487f8-1
0.737
RAL-THA-6ca1b233-1
0.724
MAT-POS-968e8d9c-1
0.720
EDG-MED-a20b5824-1
0.720
JAG-UCB-c61058a9-17
0.720
BRU-THA-a358fbdd-3
0.720
JAG-UCB-119787ef-1
0.720
RAL-THA-6ca1b233-3
0.720
JAG-UCB-a3ef7265-20
0.720
RAL-THA-6ca1b233-4
0.714
RAL-THA-6ca1b233-2
0.701
EDG-MED-fe7487f8-3
0.701
JAG-UCB-c61058a9-35
0.667
ERI-UCB-9c7ec71b-4
0.658
EDJ-MED-0e996074-1
0.645
EDJ-MED-2c295496-1
0.645
JAG-UCB-c61058a9-37
0.628
EDG-MED-fe7487f8-8
0.617
ADA-UCB-b1b30a00-7
0.612
ROB-UNI-569bc02e-1
0.612
ERI-UCB-a38d41be-1
0.595
ANT-OPE-3d7cb11b-4
0.573
JOH-UNI-d0d90dc1-3
0.560
JAG-UCB-c61058a9-21
0.554
BRU-THA-a358fbdd-7
0.543
ANT-OPE-66a89c65-2
0.542
ANT-OPE-06da2058-1
0.524
RAL-THA-f8a0f917-2
0.523
NAU-LAT-8502cac5-2
0.518
MIC-UNK-deda7a44-5
0.518
JAG-UCB-c61058a9-18
0.518
JAG-UCB-c61058a9-19
0.518
RAL-THA-f8a0f917-1
0.518
JOH-UNI-04a01eac-1
0.512
MAT-POS-e478a234-1
0.506
BAR-COM-ace1b61b-1
0.506
JAG-UCB-c61058a9-32
0.505
JAG-UCB-c61058a9-40
0.495
BAR-COM-df4db19c-1
0.495
ALP-POS-beec22ab-1
0.495
ADA-UCB-b1b30a00-10
0.495
RAL-THA-b74298ba-1
0.494
BAR-COM-ace1b61b-4
0.489
BAR-COM-ace1b61b-2
0.484
JAG-UCB-c61058a9-16
0.483
RAL-THA-b74298ba-2
0.483
RAL-THA-b74298ba-3
0.483
EDG-MED-fe7487f8-9
0.483
JAG-UCB-c61058a9-39
0.479
BAR-COM-ace1b61b-3
0.479
RAL-THA-b74298ba-4
0.473
NAU-LAT-8502cac5-11
0.466
EDG-MED-fe7487f8-4
0.455
JAN-GHE-299e5c7e-3
0.453
RAL-THA-f8a0f917-3
0.451
MIK-NEW-7f99bfc4-1
0.451
ANT-OPE-7b52af4b-1
0.447
RAL-THA-04c5403f-2
0.447
MAT-UCB-70f7c0f7-6
0.447
JAG-UCB-c61058a9-44
0.440
RAL-THA-5ed3c24e-1
0.438
NAU-LAT-8502cac5-8
0.437
JAG-UCB-c61058a9-2
0.435
ANT-OPE-66a89c65-1
0.432
RAL-THA-3d7a794f-1
0.429
PET-UNK-3e029fdc-1
0.429
BRU-THA-a358fbdd-5
0.422
NAU-LAT-8502cac5-5
0.422
ERI-UCB-9c7ec71b-1
0.422
JAN-GHE-f4ca5a00-4
0.422
JOH-UNI-9ad7e798-1
0.422
EDG-MED-fe7487f8-2
0.419
EDG-MED-fe7487f8-11
0.419
EDG-MED-4b32601a-1
0.419
NAU-LAT-8502cac5-15
0.418
NAU-LAT-8502cac5-4
0.417
EDG-MED-fe7487f8-5
0.415
MIC-UNK-deda7a44-6
0.415
ANT-OPE-3d7cb11b-1
0.414
JAG-UCB-c61058a9-20
0.413
JAG-UCB-c61058a9-22
0.413
ROB-UNI-569bc02e-7
0.412
RAL-THA-5ed3c24e-2
0.409
JAN-GHE-299e5c7e-4
0.408
EDG-MED-fe7487f8-10
0.407
JAG-UCB-c61058a9-15
0.404
JAG-UCB-c61058a9-12
0.404
JOH-UNI-d0d90dc1-1
0.404
JAG-UCB-52b62a6f-11
0.404
JAG-UCB-c61058a9-38
0.404
RAL-THA-5ed3c24e-3
0.402
NAU-LAT-8502cac5-3
0.402
NAU-LAT-8502cac5-16
0.402
JAG-UCB-52b62a6f-2
0.398
JAN-GHE-299e5c7e-5
0.394
JOH-UNI-1b27fa5e-4
0.394
BEN-DND-c852c98b-4
0.392
EDJ-MED-ba7e64f2-1
0.392