Molecular Properties | |
SMILES: | CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2c[nH]c(=O)[nH]c2=O)c1 |
MW: | 464.13 |
Fraction sp3: | 0.17 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 109.84 |
cLogP: | 3.69 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-d6e5861b-7
0.833
DAR-DIA-d6e5861b-4
0.673
DAR-DIA-d6e5861b-6
0.670
DAR-DIA-d6e5861b-3
0.564
DAR-DIA-d6e5861b-5
0.558
DAR-DIA-d6e5861b-10
0.514
DAR-DIA-d6e5861b-2
0.467
DAR-DIA-d6e5861b-1
0.386
VLA-UNK-792b5d03-1
0.367
VLA-UNK-792b5d03-3
0.362
VLA-UNK-792b5d03-2
0.356
DAR-DIA-f6ee7aeb-5
0.351
DAR-DIA-d6e5861b-9
0.344
PET-UNK-94460c07-4
0.304
PET-UNK-5eca9d1d-1
0.301
ADA-UCB-6c2cb422-5
0.296
PET-UNK-94460c07-3
0.286
DAR-DIA-f6ee7aeb-4
0.280
CHO-MSK-6e55470f-23
0.276
IND-SYN-2c708b29-1
0.266
NAU-LAT-0543f7f2-1
0.262
DAR-DIA-53551c05-7
0.261
VLA-UNK-792b5d03-4
0.259
DAR-DIA-f6ee7aeb-3
0.259
NAU-LAT-0543f7f2-2
0.258
VLA-UCB-00f2c2b3-5
0.254
BEN-VAN-5787f7d3-7
0.252
RAL-THA-6b94ceba-1
0.246
PET-UNK-7a31b064-4
0.246
PET-UNK-5eca9d1d-2
0.241
BEN-VAN-5787f7d3-14
0.239
AGN-NEW-63f62ae9-1
0.238
RAL-THA-6b94ceba-3
0.236
MAT-POS-173a45da-2
0.235
MAT-POS-500ca5bf-1
0.235
CHO-MSK-6e55470f-6
0.235
CHO-MSK-6e55470f-1
0.235
CHO-MSK-6e55470f-4
0.234
VLA-UCB-00f2c2b3-4
0.234
CHO-MSK-6e55470f-5
0.234
RAL-THA-6b94ceba-2
0.234
CHO-MSK-6e55470f-16
0.234
MAT-POS-f42f3716-3
0.233
MAK-UNK-f203cb68-7
0.232
CHO-MSK-6e55470f-10
0.231
CHO-MSK-6e55470f-8
0.231
VLA-UCB-00f2c2b3-3
0.231
VLA-UCB-1dbca3b4-4
0.231
MAR-UCB-ad2ff052-2
0.231
BEN-VAN-5787f7d3-6
0.230
JAN-GHE-f4ca5a00-15
0.230
ALP-POS-95b75b4d-11
0.229
DAR-DIA-0587064e-2
0.228
JAG-UCB-cedd89ab-1
0.228
CHO-MSK-6e55470f-19
0.228
PET-UNK-eda34f30-1
0.227
RAL-THA-6b94ceba-4
0.227
MAR-UCB-ad2ff052-1
0.227
CHO-MSK-6e55470f-22
0.226
MAT-POS-0d6fb2dd-1
0.226
MAT-POS-6c3d76b3-1
0.226
NAU-LAT-0543f7f2-5
0.226
MAT-POS-f42f3716-2
0.225
KIM-UNI-60f168f5-2
0.223
DAR-DIA-f6ee7aeb-6
0.223
MAT-POS-c9973a83-1
0.222
DAR-DIA-53551c05-3
0.222
PET-UNK-5eca9d1d-3
0.222
NAU-LAT-0543f7f2-3
0.221
NAU-LAT-30527ac5-5
0.221
RAL-THA-6b94ceba-9
0.221
EDG-MED-0da5ad92-7
0.221
KIM-UNI-60f168f5-8
0.221
KIM-UNI-60f168f5-7
0.221
CHO-MSK-6e55470f-3
0.221
WIL-MOD-03b86a88-1
0.220
TRY-UNI-2eddb1ff-7
0.220
BEN-VAN-5787f7d3-9
0.220
MAT-POS-136e7878-2
0.220
MAT-POS-f42f3716-9
0.220
RAL-THA-6b94ceba-11
0.220
MAK-UNK-9e4a73aa-31
0.220
CHO-MSK-6e55470f-20
0.219
EDJ-MED-e66f2cc5-1
0.218
EDJ-MED-49816e9b-4
0.218
BEN-VAN-5787f7d3-15
0.218
MAT-POS-044491d2-5
0.218
KIM-UNI-60f168f5-9
0.218
MAT-POS-f42f3716-4
0.217
JAN-GHE-83b26c96-8
0.217
CHO-MSK-6e55470f-13
0.216
RAL-THA-6b94ceba-10
0.216
MAT-POS-f42f3716-7
0.215
CHO-MSK-6e55470f-17
0.215
ALP-POS-3fc1724e-7
0.215
MAR-UCB-ad2ff052-3
0.214
DAR-DIA-1d7f034a-1
0.214
CHO-MSK-6e55470f-9
0.213
ADA-UCB-6c2cb422-6
0.213
CHO-MSK-6e55470f-18
0.213