Molecular Properties | |
SMILES: | O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1 |
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-de8f6d00-7
0.674
MAK-UNK-de8f6d00-3
0.660
MAK-UNK-de8f6d00-1
0.653
MAK-UNK-de8f6d00-6
0.643
MAK-UNK-de8f6d00-2
0.596
MAK-UNK-de8f6d00-5
0.584
AAR-POS-d2a4d1df-20
0.547
IND-SYN-6c8299e8-5
0.511
IND-SYN-3aa4e743-1
0.511
NIC-BIO-25446079-2
0.506
NIC-BIO-25446079-4
0.495
MAR-TRE-3159af1a-90
0.490
SWA-SYN-d2e6fa14-4
0.470
SWA-SYN-6423ea73-4
0.470
SAD-SAT-f25ee457-5
0.463
SWA-SYN-6423ea73-10
0.460
SWA-SYN-d2e6fa14-9
0.460
MAR-TRE-3159af1a-40
0.459
MAK-UNK-10572812-10
0.448
MAK-UNK-10572812-11
0.447
MAK-UNK-10572812-13
0.443
MAK-UNK-10572812-12
0.439
MAK-UNK-10572812-9
0.434
MAR-TRE-3159af1a-16
0.426
MAR-TRE-3159af1a-70
0.425
MAK-UNK-10572812-8
0.419
NIC-BIO-29f4a211-1
0.418
MAR-TRE-3159af1a-37
0.416
NIC-BIO-ec630548-2
0.416
KAL-WAB-eb347ebe-1
0.413
TAM-UNI-c140e31a-5
0.411
MAR-TRE-3159af1a-66
0.408
NIC-BIO-ec630548-1
0.406
MAK-UNK-10572812-2
0.403
MAK-UNK-10572812-1
0.400
TAM-UNI-c140e31a-8
0.400
SAD-SAT-f25ee457-10
0.398
NIC-BIO-f814dd3d-1
0.398
NIC-BIO-29f4a211-2
0.392
NIC-BIO-ec630548-4
0.385
TAM-UNI-c140e31a-18
0.384
NIC-BIO-25446079-3
0.384
MAR-TRE-3159af1a-2
0.382
NIC-BIO-25446079-1
0.381
NIC-BIO-ec630548-3
0.381
TAM-UNI-c140e31a-4
0.378
MAK-UNK-10572812-7
0.376
MAR-TRE-3159af1a-9
0.375
NIC-BIO-96ee2ca4-2
0.374
MAR-TRE-3159af1a-33
0.374
TAM-UNI-c140e31a-17
0.372
MAR-TRE-3159af1a-8
0.371
ANT-DIA-3c79be55-1
0.370
ASH-UNK-40b46b30-18
0.369
AAR-POS-d2a4d1df-11
0.369
NIC-BIO-96ee2ca4-1
0.367
MAK-UNK-b1917cc8-5
0.361
DAR-DIA-23aa0b97-12
0.360
MAR-TRE-3159af1a-41
0.359
MAR-TRE-3159af1a-76
0.359
ASH-UNK-40b46b30-14
0.359
TRY-UNI-1fd04853-7
0.357
TAM-UNI-c140e31a-19
0.354
NIC-UNI-f08e2453-1
0.354
SAD-SAT-f25ee457-6
0.353
MAR-TRE-3159af1a-24
0.348
TRY-UNI-1fd04853-8
0.347
DAR-DIA-23aa0b97-1
0.346
MAR-TRE-74c6519b-96
0.345
GAB-FRA-261eb2a6-1
0.345
MAR-UCB-195bc32d-13
0.344
SID-ELM-1f105489-1
0.343
TRY-UNI-1fd04853-11
0.343
MAK-UNK-129dcd6f-8
0.343
TRY-UNI-1fd04853-9
0.340
DAR-DIA-23aa0b97-2
0.340
ANT-DIA-3c79be55-3
0.339
MAK-UNK-37f1d6fa-2
0.336
TRY-UNI-1fd04853-12
0.333
MAR-TRE-3159af1a-99
0.330
MAR-TRE-3159af1a-84
0.330
MAK-UNK-129dcd6f-17
0.330
TRY-UNI-1fd04853-5
0.330
NIC-BIO-3276ca7f-4
0.327
MAK-UNK-30aad1f1-17
0.323
MAK-UNK-10572812-6
0.323
MAK-UNK-129dcd6f-1
0.321
TRY-UNI-1fd04853-6
0.321
RED-RED-10c9212c-49
0.321
MAR-TRE-3159af1a-75
0.319
SAD-SAT-5b1897b2-3
0.319
NIC-UNI-0cb6411b-1
0.318
NIC-BIO-3276ca7f-1
0.315
TRY-UNI-1fd04853-10
0.315
ALE-MCD-4ac17b19-1
0.314
MAR-TRE-3159af1a-44
0.314
MAR-TRE-3159af1a-42
0.312
SAD-SAT-135344c3-7
0.312
MAR-TRE-3159af1a-43
0.311
MAK-UNK-30aad1f1-2
0.311