Molecular Properties | |
SMILES: | COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1 |
MW: | 429.1 |
Fraction sp3: | 0.27 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 45.67 |
cLogP: | 4.51 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JUL-TUD-06b2044f-73
0.556
JUL-TUD-06b2044f-72
0.547
MIC-UNK-b9827f26-4
0.373
MAT-POS-54c4bf04-3
0.366
MIC-UNK-b9827f26-3
0.345
MAT-POS-ddfe83c6-1
0.339
PET-UNK-8df914d1-1
0.337
EDJ-MED-00c1612e-1
0.337
EDJ-MED-b6c6ee2b-2
0.336
ALP-POS-ce760d3f-6
0.333
JUL-TUD-06b2044f-57
0.333
MIC-UNK-b9827f26-5
0.330
JUL-TUD-06b2044f-126
0.330
LUO-POS-e1dab717-5
0.320
MED-COV-4280ac29-37
0.320
PET-UNK-19e211a9-9
0.315
LUO-POS-e1dab717-6
0.315
ALP-POS-3fc1724e-4
0.314
JOO-PER-58e158bd-1
0.311
ERI-UCB-d6de1f3c-2
0.309
MIC-UNK-b9827f26-1
0.309
PET-UNK-fe31e24a-7
0.308
MIK-ENA-60569a44-1
0.308
EDJ-MED-b6c6ee2b-3
0.308
MIK-ENA-bb7b6957-1
0.308
DAR-DIA-6a49afbe-7
0.308
MIC-UNK-b9827f26-2
0.306
KIM-UNI-7d12df64-3
0.305
EDJ-MED-611d11e7-7
0.303
PET-UNK-fe31e24a-5
0.303
MAT-POS-96f51285-1
0.303
MAT-POS-24589f88-1
0.303
MAT-POS-f9802937-7
0.302
MAR-UCB-f313ec4d-6
0.300
JUL-TUD-06b2044f-128
0.298
DAR-DIA-fb20be43-7
0.298
EDJ-MED-1b5395f9-1
0.298
PET-UNK-fe31e24a-3
0.298
EDJ-MED-1b5395f9-3
0.298
EDJ-MED-1b5395f9-2
0.298
ALF-EVA-0b412456-2
0.298
HYO-UNK-50298ba0-1
0.297
KIM-UNI-7d12df64-1
0.296
MAT-POS-96f51285-3
0.294
ALP-POS-f1807566-2
0.294
PET-UNK-fe31e24a-1
0.294
EDJ-MED-611d11e7-9
0.294
JUL-TUD-06b2044f-119
0.292
JUL-TUD-06b2044f-30
0.288
EDJ-MED-611d11e7-8
0.286
MAT-POS-ec6d90b7-6
0.286
VLA-UNK-58704097-1
0.286
MAT-POS-96f51285-6
0.286
RAL-THA-2d450e86-24
0.286
PET-UNK-dd44aeb6-2
0.286
EDJ-MED-d4864bdc-4
0.285
MAT-POS-90fd5f68-32
0.281
JUL-TUD-06b2044f-29
0.279
ERI-UCB-d6de1f3c-7
0.278
JUL-TUD-06b2044f-110
0.277
JUL-TUD-06b2044f-111
0.277
JUL-TUD-06b2044f-136
0.276
ERI-UCB-a0b0dbcb-11
0.276
ERI-UCB-d6de1f3c-6
0.276
MAT-POS-38eb6498-4
0.275
EDJ-MED-b6c6ee2b-5
0.275
PET-UNK-7fb4f80a-2
0.274
STU-CHA-6d5cfe2b-1
0.274
MAT-POS-90fd5f68-34
0.274
DAR-DIA-fb20be43-5
0.274
STU-CHA-128b80be-1
0.274
ERI-UCB-b3e6b0c2-9
0.272
STU-CHA-128b80be-2
0.272
EDJ-MED-b6c6ee2b-1
0.271
MAT-POS-38eb6498-3
0.271
MIC-UNK-02d7a284-1
0.270
MIC-UNK-02d7a284-2
0.270
JUL-TUD-06b2044f-85
0.269
DAR-DIA-fb20be43-8
0.269
PAU-UNI-19862c28-1
0.269
JAN-GHE-fd8d85a5-3
0.269
EDJ-MED-dfa1d800-5
0.269
STU-CHA-6cae54d3-1
0.268
DAR-DIA-fb20be43-14
0.267
DAR-DIA-fb20be43-18
0.267
STU-CHA-5350f95a-1
0.267
MAT-POS-4e253971-2
0.267
MAT-POS-1a788f51-2
0.266
EDJ-MED-4138fde9-3
0.264
ERI-UCB-b3e6b0c2-8
0.264
MIC-UNK-02d7a284-3
0.264
PET-UNK-757f8bc8-4
0.264
JUL-TUD-06b2044f-112
0.263
ERI-UCB-a0b0dbcb-12
0.263
MAT-POS-90fd5f68-31
0.263
STU-CHA-7b3b91d5-1
0.263
EDJ-MED-4138fde9-5
0.262
MIC-UNK-25b9c114-1
0.262
EDG-MED-b1ef7fe3-1
0.262
LUO-POS-8c3e556a-1
0.262