Molecular Properties | |
SMILES: | N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1 |
MW: | 351.41 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 92.49 |
cLogP: | 2.40598 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
acyclic N-C-N
JOR-UNI-61e7b1d5-22
0.825
JOR-UNI-61e7b1d5-12
0.765
JOR-UNI-61e7b1d5-3
0.756
JOR-UNI-61e7b1d5-14
0.756
JOR-UNI-61e7b1d5-24
0.738
JOR-UNI-2fc98d0b-3
0.707
JOR-UNI-61e7b1d5-9
0.639
JOR-UNI-61e7b1d5-20
0.602
JOR-UNI-61e7b1d5-28
0.600
JOR-UNI-61e7b1d5-30
0.600
JOR-UNI-61e7b1d5-7
0.600
JOR-UNI-61e7b1d5-18
0.596
JOR-UNI-61e7b1d5-26
0.593
JOR-UNI-61e7b1d5-16
0.587
JOR-UNI-2fc98d0b-14
0.578
JOR-UNI-61e7b1d5-6
0.573
JOR-UNI-61e7b1d5-10
0.545
JOR-UNI-2fc98d0b-4
0.538
JOR-UNI-2fc98d0b-16
0.533
JOR-UNI-2fc98d0b-13
0.527
JOR-UNI-2fc98d0b-1
0.522
JOR-UNI-2fc98d0b-5
0.522
JOR-UNI-61e7b1d5-25
0.495
JOR-UNI-61e7b1d5-23
0.476
JOR-UNI-2fc98d0b-15
0.440
JOR-UNI-2fc98d0b-8
0.435
JOR-UNI-61e7b1d5-13
0.433
JOR-UNI-61e7b1d5-4
0.429
JOR-UNI-61e7b1d5-15
0.429
JOR-UNI-2fc98d0b-10
0.420
JOR-UNI-2fc98d0b-12
0.418
ASH-UNK-40b46b30-9
0.418
JOR-UNI-2fc98d0b-11
0.414
JOR-UNI-2fc98d0b-17
0.414
ANN-UNI-26382800-5
0.409
JOR-UNI-2fc98d0b-6
0.406
JOR-UNI-2fc98d0b-2
0.404
JOR-UNI-61e7b1d5-21
0.400
JOR-UNI-61e7b1d5-29
0.398
JOR-UNI-61e7b1d5-2
0.395
ANN-UNI-26382800-4
0.395
WAR-XCH-eb7b662f-1
0.395
DAR-DIA-23aa0b97-5
0.395
JOR-UNI-61e7b1d5-27
0.394
JOR-UNI-61e7b1d5-31
0.394
JOR-UNI-61e7b1d5-19
0.389
JOR-UNI-61e7b1d5-17
0.387
EMI-TUK-a58865cc-5
0.385
ERI-UCB-ce40166b-23
0.384
BEN-DND-362d364a-11
0.384
JOR-UNI-2fc98d0b-9
0.380
WIL-UNI-5578df48-3
0.378
EMI-TUK-a58865cc-7
0.376
EMI-TUK-a58865cc-4
0.368
WIL-UNI-5578df48-2
0.366
ASH-UNK-40b46b30-3
0.366
JOR-UNI-61e7b1d5-11
0.364
DUN-NEW-f8ce3686-17
0.363
JOR-UNI-61e7b1d5-8
0.362
EMI-TUK-a58865cc-6
0.358
KAY-MCD-59dc2eb3-1
0.354
WIL-UNI-5578df48-30
0.353
CHR-SOS-363cfb78-1
0.352
EMI-TUK-a58865cc-3
0.351
ANT-DIA-3c79be55-5
0.351
DAR-DIA-23aa0b97-17
0.348
GAB-REV-70cc3ca5-19
0.343
MAC-MCD-76766525-1
0.341
DOU-UNK-b5326f8f-19
0.340
MED-UNK-e6e8ef8a-5
0.337
DAR-DIA-23aa0b97-4
0.337
EMI-TUK-a58865cc-1
0.337
JOH-UNK-14e6adc5-2
0.333
ANN-UNI-26382800-3
0.333
WIL-UNI-5578df48-4
0.330
MAR-TRE-2fd8122f-69
0.330
WAR-XCH-bdd24732-9
0.327
SAD-SAT-135344c3-9
0.327
EMI-TUK-a58865cc-2
0.327
WIL-UNI-5578df48-1
0.326
AAR-POS-d2a4d1df-13
0.326
FRA-FAC-9ed5a63a-1
0.326
ALE-HEI-f28a35b5-9
0.326
ASH-UNK-40b46b30-1
0.324
MAR-TRE-2fd8122f-57
0.323
WAR-XCH-eb7b662f-2
0.323
WIL-UNI-5578df48-33
0.321
JAN-UNI-2e92c4b1-2
0.319
MED-UNK-e6e8ef8a-3
0.319
MED-UNK-e6e8ef8a-2
0.319
FRA-FAC-9ed5a63a-2
0.319
TRY-UNI-9f475305-1
0.318
MAR-TRE-67513f76-81
0.316
MIC-UNK-1e397c67-1
0.315
MIC-UNK-2744a8e2-13
0.315
WAR-XCH-6eb0722e-1
0.314
DUN-NEW-f8ce3686-16
0.314
MAK-UNK-30aad1f1-8
0.314
MAK-UNK-f0bfc2e0-1
0.313
SAD-SAT-f25ee457-3
0.312