Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21 |
MW: | 282.15 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 59.81 |
cLogP: | 2.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
RAL-THA-5ed3c24e-1
0.640
ANT-OPE-06da2058-1
0.557
NAU-LAT-8502cac5-8
0.538
EDJ-MED-2c295496-1
0.538
EDJ-MED-0e996074-1
0.538
BRU-THA-a358fbdd-7
0.500
ANT-OPE-3d7cb11b-4
0.494
NAU-LAT-8502cac5-5
0.482
EDG-MED-fe7487f8-4
0.482
BRU-THA-a358fbdd-5
0.482
NAU-LAT-8502cac5-4
0.481
JAG-UCB-c61058a9-15
0.463
JAN-GHE-299e5c7e-3
0.463
RAL-THA-6ca1b233-2
0.448
EDG-MED-fe7487f8-3
0.448
ANT-OPE-66a89c65-2
0.447
JAG-UCB-c61058a9-34
0.447
JAG-UCB-c61058a9-35
0.444
RAL-THA-6ca1b233-4
0.443
MAT-POS-968e8d9c-1
0.442
JAG-UCB-a3ef7265-20
0.442
BRU-THA-a358fbdd-3
0.442
EDG-MED-a20b5824-1
0.442
RAL-THA-6ca1b233-3
0.442
JAG-UCB-c61058a9-17
0.442
JAG-UCB-119787ef-1
0.442
MIC-UNK-deda7a44-5
0.440
JAG-UCB-c61058a9-19
0.440
JAG-UCB-c61058a9-18
0.440
NAU-LAT-8502cac5-2
0.440
EDG-MED-fe7487f8-5
0.438
ERI-UCB-9c7ec71b-4
0.432
RAL-THA-6ca1b233-1
0.432
EDG-MED-fe7487f8-10
0.430
EDG-MED-4b32601a-2
0.427
ANT-OPE-3d7cb11b-3
0.427
EDG-MED-fe7487f8-1
0.427
BAR-COM-ace1b61b-1
0.418
RAL-THA-5ed3c24e-2
0.416
EDG-MED-fe7487f8-11
0.411
RAL-THA-5ed3c24e-3
0.409
RAL-THA-f8a0f917-1
0.409
AAR-UNI-c25c2f1e-1
0.407
JAG-UCB-c61058a9-37
0.406
JOH-UNI-04a01eac-1
0.404
BAR-COM-ace1b61b-4
0.404
MAT-POS-e478a234-1
0.402
RAL-THA-f8a0f917-3
0.396
MIK-NEW-7f99bfc4-1
0.396
EDJ-MED-fb79a796-1
0.392
BAR-COM-ace1b61b-2
0.385
RAL-THA-f8a0f917-2
0.385
BAR-COM-ace1b61b-3
0.381
NAU-LAT-8502cac5-3
0.378
NAU-LAT-e1818702-3
0.376
ADA-UCB-b1b30a00-7
0.375
ROB-UNI-569bc02e-1
0.375
EDJ-MED-fb79a796-3
0.373
ADA-UCB-b1b30a00-9
0.371
BAR-COM-df4db19c-1
0.370
ADA-UCB-b1b30a00-10
0.370
JAG-UCB-c61058a9-39
0.370
ALP-POS-beec22ab-1
0.370
JAG-UCB-c61058a9-40
0.370
EDG-MED-fe7487f8-8
0.370
ANT-OPE-bf404da3-1
0.365
NAU-LAT-e1818702-6
0.364
EDJ-MED-fb79a796-2
0.364
NAU-LAT-e1818702-1
0.361
JAN-GHE-f4ca5a00-12
0.361
NAU-LAT-e1818702-4
0.360
ERI-UCB-a38d41be-1
0.358
JAN-GHE-299e5c7e-5
0.357
JAG-UCB-c61058a9-38
0.354
BRU-THA-a358fbdd-2
0.352
EDG-MED-4b32601a-1
0.351
EDG-MED-fe7487f8-2
0.351
JAN-GHE-f4ca5a00-6
0.349
JAG-UCB-c61058a9-8
0.348
NAU-LAT-e1818702-2
0.345
BRU-CON-67e07230-1
0.345
ANT-OPE-66a89c65-1
0.344
NAU-LAT-e1818702-5
0.341
BRU-THA-a358fbdd-6
0.333
BRU-THA-a358fbdd-1
0.333
JAG-UCB-c61058a9-21
0.333
JAN-GHE-299e5c7e-4
0.330
JOH-UNI-d0d90dc1-3
0.326
ANT-OPE-3d7cb11b-1
0.326
JAG-UCB-a3ef7265-19
0.326
JOH-UNI-9ad7e798-1
0.323
JAN-GHE-f4ca5a00-4
0.323
JAN-GHE-f4ca5a00-11
0.323
ERI-UCB-9c7ec71b-1
0.323
ALP-POS-477dc5b7-1
0.316
MIC-UNK-91acba05-4
0.316
PET-UNK-158bee2a-8
0.315
PET-UNK-158bee2a-6
0.315
EDG-MED-fe7487f8-6
0.309
MIK-NEW-9ae4bfeb-1
0.309