Molecular Properties | |
SMILES: | O=C(Nc1cccnc1)Nc1cccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)c1 |
MW: | 455.522 |
Fraction sp3: | 0.2 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 106.25 |
cLogP: | 3.4932 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAK-UNK-de8f6d00-3
0.756
MAK-UNK-de8f6d00-5
0.653
MAK-UNK-de8f6d00-7
0.643
MAK-UNK-de8f6d00-8
0.596
MAK-UNK-de8f6d00-6
0.552
AAR-POS-d2a4d1df-20
0.552
MAK-UNK-de8f6d00-1
0.529
IND-SYN-6c8299e8-5
0.500
IND-SYN-3aa4e743-1
0.500
NIC-BIO-25446079-4
0.500
NIC-BIO-25446079-2
0.495
KAL-WAB-eb347ebe-1
0.483
MAK-UNK-10572812-12
0.482
MAR-TRE-3159af1a-90
0.480
MAK-UNK-10572812-10
0.478
SWA-SYN-d2e6fa14-4
0.475
SWA-SYN-6423ea73-4
0.475
MAK-UNK-10572812-11
0.465
SAD-SAT-135344c3-7
0.465
MAR-TRE-3159af1a-40
0.465
MAK-UNK-10572812-13
0.461
SAD-SAT-135344c3-8
0.455
SAD-SAT-f25ee457-5
0.454
MAR-TRE-3159af1a-37
0.450
SWA-SYN-6423ea73-10
0.437
SWA-SYN-d2e6fa14-9
0.437
TAM-UNI-c140e31a-19
0.435
MAK-UNK-10572812-9
0.426
TAM-UNI-c140e31a-5
0.417
NIC-BIO-ec630548-3
0.413
NIC-BIO-29f4a211-1
0.410
MAK-UNK-10572812-2
0.408
DAR-DIA-23aa0b97-12
0.408
NIC-BIO-ec630548-2
0.408
DAR-DIA-23aa0b97-1
0.406
TAM-UNI-c140e31a-8
0.405
MAK-UNK-10572812-1
0.405
MAR-TRE-d0525fbf-84
0.402
ASH-UNK-40b46b30-18
0.400
MAK-UNK-10572812-8
0.400
NIC-BIO-ec630548-1
0.398
NIC-BIO-29f4a211-2
0.398
TAM-UNI-c140e31a-4
0.396
WAR-XCH-eb7b662f-6
0.393
MAR-TRE-3159af1a-70
0.391
SAD-SAT-f25ee457-10
0.391
NIC-BIO-ec630548-4
0.390
NIC-BIO-25446079-3
0.390
TAM-UNI-c140e31a-17
0.389
BAR-COM-21d20d65-2
0.388
MAK-UNK-009ebe36-2
0.388
MAR-TRE-3159af1a-2
0.387
MAR-TRE-3159af1a-66
0.387
MAR-TRE-3159af1a-16
0.381
WIL-UNI-5578df48-21
0.380
WIL-UNI-5578df48-22
0.379
DAR-DIA-23aa0b97-14
0.378
JOR-UNI-2fc98d0b-7
0.378
WAR-XCH-eb7b662f-7
0.378
JAN-GHE-83b26c96-19
0.378
MAR-TRE-3159af1a-8
0.378
TAM-UNI-c140e31a-18
0.377
WAR-XCH-eb7b662f-1
0.376
DAR-DIA-23aa0b97-5
0.376
ANN-UNI-26382800-4
0.376
JOR-UNI-61e7b1d5-2
0.376
ASH-UNK-40b46b30-14
0.376
WIL-UNI-5578df48-28
0.374
NIC-BIO-25446079-1
0.374
NIC-BIO-96ee2ca4-1
0.373
MAK-UNK-129dcd6f-2
0.373
DAR-DIA-23aa0b97-2
0.371
MAK-UNK-10572812-7
0.370
WIL-UNI-5578df48-26
0.370
BAR-COM-21d20d65-5
0.369
WIL-UNI-5578df48-19
0.367
DAR-DIA-842b4336-2
0.367
MAR-TRE-3159af1a-33
0.366
NIC-BIO-f814dd3d-1
0.366
MAR-TRE-3159af1a-41
0.365
WIL-UNI-5578df48-30
0.364
SID-ELM-1f105489-1
0.364
BAR-COM-21d20d65-4
0.359
ALE-MCD-4ac17b19-1
0.359
SAD-SAT-f25ee457-6
0.359
WIL-UNI-5578df48-25
0.358
WIL-UNI-5578df48-32
0.355
MAR-TRE-3159af1a-9
0.354
MAK-UNK-b1917cc8-5
0.354
TRY-UNI-1fd04853-6
0.352
BAR-COM-21d20d65-6
0.352
MAK-UNK-30aad1f1-8
0.352
RED-RED-10c9212c-49
0.352
DAR-DIA-23aa0b97-11
0.352
MAR-TRE-3159af1a-76
0.352
GAB-FRA-261eb2a6-1
0.350
TRY-UNI-1fd04853-7
0.350
TRY-UNI-1fd04853-5
0.350
MAR-TRE-7f7bb9f0-58
0.349
TRY-UNI-1fd04853-9
0.346