Molecular Properties | |
SMILES: | O=C(Nc1ccccc1)Nc1cncc(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
0.674
MAK-UNK-de8f6d00-8
0.674
MAK-UNK-de8f6d00-2
0.643
MAK-UNK-de8f6d00-6
0.640
MAK-UNK-de8f6d00-1
0.633
MAK-UNK-de8f6d00-5
0.567
AAR-POS-d2a4d1df-20
0.528
IND-SYN-6c8299e8-5
0.495
IND-SYN-3aa4e743-1
0.495
NIC-BIO-25446079-2
0.489
NIC-BIO-25446079-4
0.479
MAR-TRE-3159af1a-90
0.475
SWA-SYN-6423ea73-4
0.456
SWA-SYN-d2e6fa14-4
0.456
MAK-UNK-10572812-12
0.452
MAK-UNK-10572812-10
0.449
SAD-SAT-f25ee457-5
0.449
MAK-UNK-10572812-9
0.447
MAR-TRE-3159af1a-37
0.446
MAR-TRE-3159af1a-40
0.446
MAK-UNK-10572812-13
0.444
SWA-SYN-6423ea73-10
0.433
SWA-SYN-d2e6fa14-9
0.433
MAK-UNK-10572812-11
0.424
MAK-UNK-10572812-8
0.420
NIC-BIO-ec630548-2
0.417
KAL-WAB-eb347ebe-1
0.415
DAR-DIA-23aa0b97-2
0.408
NIC-BIO-29f4a211-1
0.406
MAK-UNK-10572812-2
0.405
MAK-UNK-10572812-1
0.402
TAM-UNI-c140e31a-5
0.400
MAR-TRE-3159af1a-66
0.396
NIC-BIO-ec630548-1
0.394
TAM-UNI-c140e31a-8
0.389
MAR-TRE-3159af1a-70
0.387
NIC-BIO-f814dd3d-1
0.387
NIC-BIO-ec630548-3
0.383
NIC-BIO-29f4a211-2
0.381
TAM-UNI-c140e31a-4
0.381
MAR-TRE-3159af1a-16
0.377
DAR-DIA-23aa0b97-12
0.376
TAM-UNI-c140e31a-17
0.374
TAM-UNI-c140e31a-18
0.374
NIC-BIO-ec630548-4
0.374
ASH-UNK-40b46b30-14
0.373
NIC-BIO-25446079-3
0.373
MAR-TRE-3159af1a-2
0.372
ASH-UNK-40b46b30-18
0.372
NIC-BIO-25446079-1
0.370
SAD-SAT-f25ee457-6
0.368
MAK-UNK-10572812-7
0.367
NIC-BIO-96ee2ca4-2
0.364
SAD-SAT-f25ee457-10
0.363
MAR-TRE-3159af1a-33
0.363
MAR-TRE-3159af1a-8
0.360
TRY-UNI-1fd04853-7
0.360
ANT-DIA-3c79be55-1
0.359
NIC-BIO-96ee2ca4-1
0.357
MAR-TRE-3159af1a-99
0.357
NIC-UNI-f08e2453-1
0.357
AAR-POS-d2a4d1df-11
0.356
TRY-UNI-1fd04853-9
0.356
ANT-DIA-3c79be55-3
0.355
MAR-TRE-3159af1a-9
0.350
DAR-DIA-23aa0b97-1
0.349
MAR-TRE-3159af1a-41
0.349
MAR-TRE-3159af1a-76
0.349
MAR-UCB-195bc32d-13
0.347
SID-ELM-1f105489-1
0.347
TRY-UNI-1fd04853-5
0.346
TRY-UNI-1fd04853-11
0.346
DAR-DIA-23aa0b97-10
0.346
TAM-UNI-c140e31a-19
0.343
SID-ELM-2583a2cd-5
0.341
SID-ELM-2583a2cd-20
0.340
MAR-TRE-3159af1a-24
0.339
SID-ELM-2583a2cd-6
0.337
MAK-UNK-b1917cc8-5
0.337
TRY-UNI-1fd04853-8
0.337
GAB-FRA-261eb2a6-1
0.336
SAD-SAT-135344c3-8
0.333
MAR-TRE-3159af1a-84
0.333
SID-ELM-8b394441-9
0.333
MAK-UNK-129dcd6f-7
0.330
SID-ELM-2583a2cd-7
0.330
MAR-TRE-3159af1a-44
0.328
MAK-UNK-37f1d6fa-3
0.328
MAK-UNK-10572812-6
0.326
TRY-UNI-1fd04853-6
0.324
TRY-UNI-1fd04853-12
0.324
RED-RED-10c9212c-49
0.324
MAR-TRE-3159af1a-1
0.322
NIC-UNI-0cb6411b-1
0.321
SID-ELM-b654bfa2-4
0.320
TRY-UNI-1fd04853-10
0.318
MAR-TRE-3159af1a-21
0.317
SAD-SAT-135344c3-7
0.315
MAK-UNK-30aad1f1-3
0.315
ABB-MCD-f549d731-1
0.315