Molecular Properties | |
SMILES: | CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1 |
MW: | 409.494 |
Fraction sp3: | 0.43 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 106.41 |
cLogP: | 2.54088 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
JOR-UNI-61e7b1d5-17
0.879
JOR-UNI-61e7b1d5-31
0.779
JOR-UNI-61e7b1d5-29
0.768
JOR-UNI-61e7b1d5-27
0.742
JOR-UNI-61e7b1d5-25
0.727
JOR-UNI-61e7b1d5-4
0.687
JOR-UNI-61e7b1d5-8
0.633
JOR-UNI-61e7b1d5-15
0.621
JOR-UNI-61e7b1d5-10
0.619
JOR-UNI-61e7b1d5-19
0.606
JOR-UNI-61e7b1d5-13
0.596
JOR-UNI-61e7b1d5-6
0.585
JOR-UNI-61e7b1d5-23
0.579
JOR-UNI-61e7b1d5-21
0.562
JOR-UNI-2fc98d0b-9
0.551
JOR-UNI-61e7b1d5-16
0.523
JOR-UNI-2fc98d0b-6
0.459
JOR-UNI-61e7b1d5-28
0.450
JOR-UNI-61e7b1d5-3
0.450
JOR-UNI-61e7b1d5-30
0.450
JOR-UNI-61e7b1d5-26
0.434
JOR-UNI-61e7b1d5-24
0.417
JOR-UNI-61e7b1d5-14
0.400
JOR-UNI-61e7b1d5-1
0.396
JOR-UNI-2fc98d0b-11
0.389
JOR-UNI-2fc98d0b-1
0.389
JOR-UNI-2fc98d0b-17
0.389
JOR-UNI-2fc98d0b-10
0.383
JOR-UNI-61e7b1d5-12
0.379
JOH-UNI-abdb2f0c-2
0.376
JOR-UNI-61e7b1d5-22
0.370
JOR-UNI-61e7b1d5-7
0.366
JOR-UNI-61e7b1d5-9
0.366
JOR-UNI-61e7b1d5-5
0.364
JOR-UNI-2fc98d0b-15
0.364
JOR-UNI-61e7b1d5-20
0.362
JOR-UNI-61e7b1d5-18
0.359
JOR-UNI-2fc98d0b-13
0.359
SAD-SAT-f25ee457-3
0.355
JOR-UNI-2fc98d0b-5
0.342
JOR-UNI-2fc98d0b-16
0.336
JOH-UNI-abdb2f0c-1
0.333
GAB-REV-df64cf17-10
0.331
JOR-UNI-2fc98d0b-4
0.331
SAD-SAT-135344c3-9
0.325
MAK-UNK-30aad1f1-6
0.319
ANN-UNI-26382800-5
0.318
JOR-UNI-61e7b1d5-2
0.317
DAR-DIA-23aa0b97-5
0.317
ANN-UNI-26382800-4
0.317
WAR-XCH-eb7b662f-1
0.317
JOR-UNI-2fc98d0b-14
0.314
KEI-TRE-d5e2018a-13
0.314
MAK-UNK-9955b1f3-3
0.312
SAD-SAT-24589cd1-6
0.311
JOR-UNI-2fc98d0b-12
0.311
JOR-UNI-2fc98d0b-3
0.308
SID-ELM-433ea7f3-4
0.308
ASH-UNK-40b46b30-15
0.308
CHR-SOS-363cfb78-1
0.308
JOR-UNI-2fc98d0b-8
0.307
JOR-UNI-2fc98d0b-2
0.307
DAR-DIA-23aa0b97-17
0.306
EMI-TUK-a58865cc-5
0.300
WIL-UNI-5578df48-19
0.300
MAK-UNK-51bb34f9-2
0.298
NAU-LAT-445f63e5-6
0.298
WIL-UNI-5578df48-33
0.298
ASH-UNK-40b46b30-3
0.297
MAK-UNK-30aad1f1-7
0.297
JAN-GHE-fd8d85a5-6
0.296
SAD-SAT-cefd50cc-10
0.296
MAK-UNK-9955b1f3-4
0.295
EMI-TUK-a58865cc-7
0.295
ERI-UCB-ce40166b-23
0.294
WIL-UNI-5578df48-3
0.294
NIR-THE-0d6461ce-6
0.293
AGN-NEW-5f02c22c-1
0.293
MAK-UNK-51bb34f9-3
0.293
EMI-TUK-a58865cc-6
0.292
GAB-REV-df64cf17-17
0.292
WIL-UNI-5578df48-30
0.292
JOH-UNK-14e6adc5-2
0.291
ANN-UNI-26382800-3
0.291
ALE-HEI-f28a35b5-16
0.291
MAR-TRE-3e4e6814-61
0.291
MAK-UNK-30aad1f1-8
0.291
MAR-TRE-2fd8122f-55
0.290
DAR-DIA-842b4336-9
0.290
DUN-NEW-f8ce3686-17
0.289
WIL-UNI-5578df48-31
0.289
ALE-HEI-f28a35b5-8
0.288
MAR-TRE-2fd8122f-35
0.288
KAY-MCD-59dc2eb3-1
0.288
TRY-UNI-1fd04853-2
0.287
MAR-TRE-67513f76-51
0.286
PET-SGC-0f1d26ed-1
0.286
BAR-COM-21d20d65-7
0.286
KEI-TRE-d5e2018a-53
0.285
MAR-TRE-a9136c7b-11
0.285