Molecular Properties | |
SMILES: | CCC(=O)Nc1ccc(N(Cc2ccoc2)C(=O)Nn2cnc3ccccc32)cc1 |
MW: | 403.16 |
Fraction sp3: | 0.14 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 92.4 |
cLogP: | 4.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Singel acyclic N-N bonds
ALP-POS-8ed8d9ec-1
0.500
ALP-POS-8ed8d9ec-9
0.495
ALP-POS-a3de0cb1-1
0.466
JAN-GHE-f4ca5a00-9
0.422
BAR-COM-0f94fc3d-10
0.404
MAT-POS-06036648-8
0.400
ALP-POS-a1bdc92a-1
0.400
ALP-POS-bad7201a-2
0.398
ALP-POS-bad7201a-14
0.389
ALP-POS-c59291d4-2
0.368
ALP-POS-bad7201a-3
0.364
BAR-COM-0f94fc3d-12
0.361
JAN-GHE-5a013bed-2
0.357
ALP-POS-87c86d55-2
0.357
ALP-POS-a3de0cb1-2
0.353
RAL-THA-d07c7800-5
0.350
EDJ-MED-06d94977-1
0.343
BAR-COM-0f94fc3d-32
0.343
JAN-GHE-f4ca5a00-7
0.340
MAT-POS-3b92565d-11
0.340
ALP-POS-a3de0cb1-7
0.339
MAT-POS-3b92565d-10
0.330
KRI-MAR-d2e3ef86-2
0.327
JAN-GHE-f4ca5a00-3
0.321
ALP-POS-bad7201a-13
0.320
RAL-THA-d07c7800-4
0.319
RAL-THA-d07c7800-6
0.318
MAT-POS-06036648-3
0.316
BAR-COM-0f94fc3d-24
0.314
JAN-GHE-f4ca5a00-1
0.310
BAR-COM-0f94fc3d-42
0.306
ALP-POS-bad7201a-8
0.305
RAL-THA-d07c7800-3
0.304
RAL-THA-d07c7800-1
0.300
RAL-THA-d07c7800-2
0.298
ALP-POS-8ed8d9ec-3
0.297
BAR-COM-0f94fc3d-8
0.296
MAT-POS-3b92565d-12
0.294
MAT-POS-c478e61b-1
0.294
BAR-COM-0f94fc3d-29
0.293
RAL-THA-4a5dabff-6
0.289
ALP-POS-8ed8d9ec-14
0.288
MAT-POS-06036648-4
0.288
BAR-COM-0f94fc3d-37
0.287
ALP-POS-a3de0cb1-12
0.286
ALP-POS-bad7201a-9
0.284
ROB-IMP-e811baff-1
0.281
ALP-POS-bad7201a-4
0.281
ALP-POS-bad7201a-12
0.280
TAT-ENA-80bfd3e5-33
0.274
RAL-THA-4a5dabff-8
0.274
RUT-UNI-630c5802-5
0.268
ALP-POS-8ed8d9ec-7
0.267
PET-UNK-7374c256-1
0.267
MAT-POS-c478e61b-2
0.263
IAN-BAS-5394d4c4-1
0.262
ALP-POS-c59291d4-3
0.262
DAR-DIA-667e571f-5
0.261
ALP-POS-8ed8d9ec-11
0.258
ALP-POS-bad7201a-10
0.254
ALP-POS-8ed8d9ec-5
0.254
RUT-UNI-630c5802-9
0.254
BEN-DND-61647d40-13
0.252
BEN-DND-02317c5c-11
0.252
JIN-POS-6dc588a4-1
0.252
ALP-POS-8ed8d9ec-2
0.252
ALP-POS-c59291d4-4
0.252
ALP-POS-8ed8d9ec-4
0.250
RUT-UNI-630c5802-1
0.250
JAN-GHE-f4ca5a00-10
0.248
BEN-DND-61647d40-3
0.248
RUT-UNI-630c5802-13
0.246
MAT-POS-06036648-7
0.246
BEN-BAS-0534ec5c-1
0.244
RUT-UNI-630c5802-6
0.242
ALP-POS-bad7201a-1
0.242
RUT-UNI-630c5802-8
0.238
TAT-ENA-80bfd3e5-19
0.237
ALP-POS-6d04362c-1
0.235
UNK-UNK-2ede4078-66
0.234
ALP-POS-a3de0cb1-4
0.233
WIL-UNI-5578df48-8
0.231
ALP-POS-8ed8d9ec-8
0.231
ALP-POS-6d04362c-5
0.228
PET-UNK-1901c25b-2
0.228
DAR-DIA-093892e4-7
0.227
JAN-GHE-f4ca5a00-8
0.226
ALP-POS-8ed8d9ec-10
0.222
RUT-UNI-630c5802-27
0.222
DAR-DIA-093892e4-6
0.220
RUT-UNI-630c5802-10
0.220
MAT-POS-162a9720-10
0.220
RUT-UNI-630c5802-14
0.219
RUT-UNI-630c5802-7
0.219
MAR-TRE-67513f76-1
0.218
RAL-THA-4a5dabff-2
0.218
MAR-TRE-a9136c7b-45
0.217
JOH-IMS-62aeb97d-5
0.217
RUT-UNI-630c5802-12
0.217
MAR-LAB-ff9967db-4
0.216