Molecular Properties | |
SMILES: | CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1 |
MW: | 455.14 |
Fraction sp3: | 0.15 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 67.91 |
cLogP: | 6.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-d6e5861b-5
0.833
DAR-DIA-d6e5861b-10
0.793
DAR-DIA-d6e5861b-2
0.689
DAR-DIA-d6e5861b-8
0.670
DAR-DIA-d6e5861b-1
0.578
DAR-DIA-d6e5861b-7
0.558
DAR-DIA-d6e5861b-9
0.536
DAR-DIA-d6e5861b-4
0.467
DAR-DIA-d6e5861b-3
0.386
ADA-UCB-6c2cb422-5
0.342
DAR-DIA-f6ee7aeb-3
0.333
PET-UNK-94460c07-4
0.293
PET-UNK-94460c07-3
0.286
CHO-MSK-6e55470f-23
0.286
DAR-DIA-f6ee7aeb-5
0.275
NAU-LAT-0543f7f2-2
0.268
VLA-UNK-792b5d03-1
0.268
BEN-VAN-5787f7d3-14
0.267
VLA-UCB-00f2c2b3-5
0.265
GER-UNI-cfb91824-1
0.265
VLA-UNK-792b5d03-3
0.264
DAR-DIA-f6ee7aeb-2
0.264
NAU-LAT-0543f7f2-1
0.262
DAR-DIA-53551c05-7
0.261
VLA-UNK-792b5d03-2
0.261
MAK-UNK-9e4a73aa-31
0.261
PET-UNK-5eca9d1d-1
0.256
PET-UNK-7a31b064-4
0.256
BEN-VAN-5787f7d3-9
0.255
ADA-UCB-6c2cb422-6
0.254
IND-SYN-2c708b29-1
0.253
PET-UNK-5eca9d1d-2
0.252
BEN-VAN-5787f7d3-7
0.252
DAR-DIA-0587064e-2
0.248
BEN-VAN-5787f7d3-8
0.244
MAK-UNK-f203cb68-7
0.242
VLA-UCB-1dbca3b4-4
0.241
BEN-VAN-5787f7d3-6
0.240
ALP-POS-95b75b4d-11
0.239
JAG-UCB-cedd89ab-1
0.239
AGN-NEW-63f62ae9-1
0.238
DAR-DIA-2964957d-8
0.237
CHO-MSK-6e55470f-20
0.237
BEN-VAN-5787f7d3-15
0.236
CHO-MSK-6e55470f-1
0.235
MAT-POS-500ca5bf-1
0.235
MIC-UNK-e8a42ca9-2
0.234
RAL-THA-6b94ceba-2
0.234
CHO-MSK-6e55470f-16
0.234
ALP-POS-95b75b4d-12
0.233
PET-UNK-5eca9d1d-3
0.233
MAT-POS-f42f3716-3
0.233
BEN-VAN-5787f7d3-4
0.233
DAR-DIA-53551c05-3
0.232
VLA-UCB-00f2c2b3-3
0.231
MAR-TRE-6c5ef77a-58
0.230
EDJ-MED-e66f2cc5-1
0.229
CHO-MSK-6e55470f-24
0.228
PET-UNK-eda34f30-1
0.227
RAL-THA-6b94ceba-1
0.227
RAL-THA-6b94ceba-3
0.227
CHO-MSK-6e55470f-6
0.226
MAT-POS-173a45da-2
0.226
MAT-POS-6c3d76b3-1
0.226
MAT-POS-0d6fb2dd-1
0.226
VLA-UCB-00f2c2b3-4
0.226
NAU-LAT-0543f7f2-5
0.226
CHO-MSK-6e55470f-5
0.225
MAT-POS-f42f3716-2
0.225
MAT-POS-f42f3716-7
0.225
BEN-VAN-5787f7d3-18
0.225
CHO-MSK-6e55470f-21
0.225
CHO-MSK-6e55470f-17
0.224
ADA-UCB-6c2cb422-7
0.223
MAT-POS-c9973a83-1
0.222
BEN-VAN-5787f7d3-16
0.221
MAR-UCB-ad2ff052-2
0.221
MAR-TRE-6c5ef77a-96
0.221
EDG-MED-0da5ad92-7
0.221
PET-UNK-7a31b064-3
0.221
JAN-GHE-f4ca5a00-15
0.221
BEN-VAN-5787f7d3-19
0.220
MIC-UNK-e8a42ca9-1
0.220
DAR-DIA-076fb6ea-6
0.220
CHO-MSK-6e55470f-19
0.219
EDJ-MED-49816e9b-4
0.218
PET-UNK-bbe8d7ff-2
0.218
BEN-VAN-5787f7d3-13
0.218
MAR-TRE-6c5ef77a-35
0.218
CHO-MSK-6e55470f-4
0.218
CHO-MSK-6e55470f-22
0.217
MAT-POS-f42f3716-4
0.217
RAL-THA-6b94ceba-4
0.217
MAR-UCB-ad2ff052-1
0.217
JAN-GHE-83b26c96-8
0.217
BAR-COM-ebf5acce-2
0.216
CHO-MSK-6e55470f-12
0.215
WIL-WAB-6ef46ddb-1
0.215
PET-SGC-d5b502b1-1
0.215
DAR-DIA-2b784ede-11
0.215