Molecular Properties | |
SMILES: | O=C(NCc1ccccc1Cl)C1CCN(CCc2c[nH]c3ncccc23)CC1 |
MW: | 396.17 |
Fraction sp3: | 0.36 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 61.02 |
cLogP: | 3.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-3159af1a-44
0.767
MAR-TRE-3159af1a-75
0.705
MAR-TRE-3159af1a-84
0.690
MAR-TRE-3159af1a-1
0.685
MAR-TRE-3159af1a-21
0.670
MAR-TRE-3159af1a-24
0.617
NIC-BIO-25446079-2
0.409
NIC-BIO-25446079-4
0.400
IND-SYN-6c8299e8-5
0.398
IND-SYN-3aa4e743-1
0.398
AAR-POS-d2a4d1df-20
0.398
NIC-BIO-25446079-3
0.396
MAR-TRE-3159af1a-70
0.383
SWA-SYN-d2e6fa14-9
0.375
SWA-SYN-6423ea73-10
0.375
SAD-SAT-f25ee457-5
0.374
MAR-UCB-195bc32d-13
0.371
TRY-UNI-1fd04853-7
0.368
NIC-BIO-3276ca7f-6
0.368
TRY-UNI-1fd04853-5
0.367
TRY-UNI-1fd04853-11
0.367
NIC-BIO-3276ca7f-5
0.365
NIC-BIO-25446079-1
0.365
TRY-UNI-1fd04853-9
0.364
NIC-BIO-3276ca7f-4
0.363
NIC-BIO-29f4a211-1
0.360
MAR-TRE-3159af1a-37
0.359
DAR-DIA-23aa0b97-12
0.357
MAK-UNK-de8f6d00-7
0.357
MAK-UNK-942dcb71-8
0.355
ZAC-WAB-86e8bacf-1
0.355
MAR-TRE-3159af1a-66
0.352
NIC-BIO-ec630548-3
0.352
NIC-BIO-3276ca7f-1
0.350
NIC-BIO-29f4a211-2
0.350
NIC-BIO-ec630548-1
0.350
NAU-LAT-81109c57-7
0.348
MAR-TRE-3159af1a-90
0.346
NIC-BIO-ec630548-2
0.346
NIC-BIO-f814dd3d-1
0.345
MAR-TRE-3159af1a-9
0.344
TRY-UNI-1fd04853-6
0.343
NIC-BIO-ec630548-4
0.343
MAK-UNK-10572812-12
0.342
MAR-TRE-3159af1a-8
0.340
NIC-BIO-5044b423-1
0.340
NIC-BIO-96ee2ca4-1
0.339
MAK-UNK-de8f6d00-1
0.339
KAL-WAB-eb347ebe-1
0.337
TRY-UNI-1fd04853-10
0.337
MAK-UNK-10572812-9
0.336
SAD-SAT-f25ee457-10
0.333
MAR-TRE-3e4e6814-54
0.333
SWA-SYN-6423ea73-4
0.333
SWA-SYN-d2e6fa14-4
0.333
MAR-TRE-3159af1a-40
0.333
MAK-UNK-10572812-7
0.331
DOU-UNK-b5326f8f-15
0.331
MAK-UNK-de8f6d00-8
0.330
MAR-TRE-3159af1a-2
0.330
MAR-TRE-3159af1a-76
0.330
RED-RED-10c9212c-49
0.330
MAR-TRE-3159af1a-41
0.330
TRY-UNI-1fd04853-8
0.330
MAK-UNK-b1917cc8-5
0.330
MAK-UNK-de8f6d00-6
0.328
TAM-UNI-c140e31a-9
0.328
SAD-SAT-f25ee457-6
0.328
MAR-TRE-f6f5f473-50
0.327
ANT-DIA-3c79be55-1
0.327
MAK-UNK-10572812-8
0.325
DOU-UNK-b5326f8f-17
0.325
MAR-TRE-3159af1a-16
0.325
MAR-TRE-4b834d9a-55
0.324
MAR-TRE-4b834d9a-95
0.324
MAK-UNK-69bf97dd-7
0.321
MAK-UNK-10572812-6
0.320
NIC-BIO-174c9b04-1
0.320
MAK-UNK-de8f6d00-5
0.319
MAK-UNK-de8f6d00-3
0.319
MAR-TRE-3159af1a-20
0.318
ZAC-WAB-d55a3c2e-1
0.318
ZAC-WAB-2baeb60f-1
0.318
MAR-TRE-3159af1a-61
0.318
DAR-DIA-23aa0b97-1
0.317
TRY-UNI-1fd04853-12
0.317
MAR-TRE-3159af1a-33
0.317
MAK-UNK-10572812-13
0.315
MAK-UNK-69bf97dd-8
0.314
MAK-UNK-de8f6d00-2
0.314
NIC-BIO-96ee2ca4-2
0.314
SID-UNK-90efdc9b-1
0.313
SID-ELM-1f105489-9
0.313
MAK-UNK-69bf97dd-6
0.312
PET-SGC-fc67af9f-1
0.311
MAR-TRE-3159af1a-93
0.311
TAM-UNI-c140e31a-18
0.310
TAM-UNI-c140e31a-17
0.310
TAM-UNI-c140e31a-5
0.310
MAK-UNK-10572812-10
0.310