Molecular Properties | |
SMILES: | O=c1c(-c2cncc3ccccc23)cc(-c2ccnc(NC3CC3)n2)cn1-c1cccc(Cl)c1 |
MW: | 465.14 |
Fraction sp3: | 0.11 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 72.7 |
cLogP: | 5.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
branched_polycyclic_aromatic
DAR-DIA-5d6f1b43-28
0.773
DAR-DIA-5d6f1b43-29
0.625
DAR-DIA-5d6f1b43-22
0.547
DAR-DIA-5d6f1b43-26
0.542
DAR-DIA-5d6f1b43-18
0.514
DAR-DIA-5d6f1b43-20
0.509
DAR-DIA-5d6f1b43-27
0.483
DAR-DIA-5d6f1b43-23
0.482
DAR-DIA-5d6f1b43-2
0.475
DAR-DIA-5d6f1b43-33
0.427
DAR-DIA-5d6f1b43-15
0.425
DAR-DIA-5d6f1b43-14
0.416
DAR-DIA-5d6f1b43-9
0.404
DAR-DIA-5d6f1b43-32
0.402
DAR-DIA-5d6f1b43-31
0.402
DAR-DIA-5d6f1b43-21
0.398
DAR-DIA-5d6f1b43-16
0.397
DAR-DIA-5d6f1b43-25
0.395
DAR-DIA-5d6f1b43-19
0.388
DAR-DIA-5d6f1b43-24
0.388
DAR-DIA-5d6f1b43-17
0.387
PET-UNK-b870596d-1
0.373
PET-UNK-b870596d-2
0.366
DAR-DIA-5d6f1b43-1
0.330
PET-UNK-4dc48bbe-4
0.319
ERI-UCB-d6de1f3c-7
0.311
MIC-UNK-c5a20098-1
0.310
MIC-UNK-02d7a284-3
0.305
PET-UNK-94460c07-1
0.305
VLA-UCB-1dbca3b4-3
0.304
DAR-DIA-0f7b7cd9-7
0.304
DAR-DIA-53551c05-12
0.303
MIC-UNK-c5a20098-3
0.303
ADA-UCB-6c2cb422-6
0.302
MIC-UNK-c5a20098-2
0.300
PET-UNK-7be94445-2
0.298
ERI-UCB-d6de1f3c-2
0.298
MIC-UNK-9582b2c5-2
0.295
VLA-UCB-1dbca3b4-13
0.294
PET-UNK-7be94445-1
0.293
MAT-POS-54c4bf04-3
0.291
PET-UNK-94460c07-2
0.290
PET-UNK-e8933450-1
0.289
PET-UNK-c9c1e0d8-3
0.289
MIC-UNK-9582b2c5-3
0.288
VLA-UCB-1dbca3b4-18
0.287
PET-UNK-abc197b8-1
0.287
DAR-DIA-0f7b7cd9-6
0.282
ALP-POS-f13221e1-2
0.282
DAR-DIA-f6ee7aeb-6
0.281
DAR-DIA-5d6f1b43-8
0.281
MIC-UNK-91acba05-1
0.280
MAT-POS-22e8b45a-1
0.280
MAT-POS-865c3497-1
0.280
MAT-POS-865c3497-2
0.280
ROB-UNI-322e8f70-3
0.280
DAR-DIA-5d6f1b43-11
0.279
DAR-DIA-5d6f1b43-4
0.279
MIC-UNK-cdc2493e-17
0.278
ERI-UCB-d6de1f3c-5
0.277
DAR-DIA-5d6f1b43-5
0.277
PET-UNK-7b413b46-1
0.276
PET-UNK-7b413b46-5
0.276
MIC-UNK-0a05c952-2
0.276
DAR-DIA-5d6f1b43-10
0.276
PET-UNK-4dc48bbe-6
0.275
VLA-UCB-1dbca3b4-17
0.275
MIC-UNK-cdc2493e-7
0.275
DAR-DIA-5d6f1b43-3
0.273
NAU-LAT-a5c7d7cb-8
0.273
EDG-MED-5d232de5-8
0.273
EDG-MED-5d232de5-7
0.273
DAR-DIA-0f7b7cd9-5
0.273
PET-UNK-c9c1e0d8-4
0.273
GIA-UNK-80c9bc96-1
0.273
PET-UNK-7b413b46-4
0.272
PET-UNK-7b413b46-8
0.272
PET-UNK-7a31b064-1
0.272
ADA-UCB-6c2cb422-1
0.272
MIC-UNK-cdc2493e-13
0.271
PET-UNK-689df078-3
0.270
PET-UNK-7b413b46-3
0.270
PET-UNK-7b413b46-7
0.270
DAR-DIA-5d6f1b43-12
0.270
DAR-DIA-b80f1cd7-2
0.270
ALP-POS-76eab5ce-2
0.270
ALP-POS-76eab5ce-1
0.270
NIR-THE-1e03c142-1
0.269
MIC-UNK-cdc2493e-9
0.269
ERI-UCB-d6de1f3c-6
0.268
DAR-DIA-2964957d-1
0.267
MIC-UNK-cdc2493e-10
0.267
MIC-UNK-5a93dd5f-4
0.267
EDJ-MED-cc48ee33-1
0.266
VLA-UCB-1dbca3b4-10
0.266
PET-UNK-689df078-1
0.266
ALP-UNI-dbb9503d-1
0.266
NIR-WEI-acbd6416-2
0.266
MIC-UNK-5a93dd5f-1
0.266
FRA-DIA-a1f3a927-1
0.266