Molecular Properties | |
SMILES: | O=C1CCCCN1c1ccc(N(Cc2ccoc2)C(=O)Nc2nnn3ccccc23)cc1 |
MW: | 430.18 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 95.98 |
cLogP: | 4.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-POS-a3de0cb1-8
0.500
ALP-POS-8ed8d9ec-10
0.486
ALP-POS-a3de0cb1-2
0.469
ALP-POS-bad7201a-2
0.417
ALP-POS-8ed8d9ec-8
0.398
ALP-POS-bad7201a-3
0.385
ALP-POS-8ed8d9ec-1
0.364
ALP-POS-a3de0cb1-16
0.347
ALP-POS-8ed8d9ec-13
0.331
ALP-POS-a3de0cb1-9
0.331
ALP-POS-a3de0cb1-6
0.321
ALP-POS-bad7201a-7
0.320
ALP-POS-bad7201a-1
0.314
ALP-POS-bad7201a-6
0.314
ALP-POS-bad7201a-11
0.313
ALP-POS-a3de0cb1-4
0.312
ALP-POS-a3de0cb1-13
0.302
ALP-POS-8ed8d9ec-11
0.300
ALP-POS-8ed8d9ec-5
0.295
ALP-POS-bad7201a-12
0.289
ALP-POS-a3de0cb1-11
0.279
ALP-POS-6d04362c-3
0.278
ALP-POS-8ed8d9ec-14
0.277
ALP-POS-bad7201a-10
0.276
CHO-MSK-00c5269a-5
0.273
ALP-POS-6d04362c-5
0.268
ALP-POS-6d04362c-4
0.268
ALP-POS-7c842ab8-1
0.268
MAR-TRE-9d18ae8c-65
0.267
DAR-DIA-093892e4-11
0.266
CHO-MSK-00c5269a-4
0.264
ALP-POS-8ed8d9ec-9
0.260
ALP-POS-8ed8d9ec-2
0.252
ALP-POS-c59291d4-3
0.252
ALP-POS-8ed8d9ec-4
0.250
DAR-DIA-093892e4-9
0.248
DAR-DIA-093892e4-8
0.244
KOV-VNK-5e1a909f-8
0.244
ALP-POS-95f71980-10
0.243
MAR-TRE-67513f76-4
0.241
ALP-POS-a3de0cb1-1
0.238
ALP-POS-7c842ab8-2
0.237
RUT-UNI-630c5802-24
0.236
BAR-COM-0f94fc3d-53
0.236
RAL-THA-4a5dabff-1
0.235
DAR-DIA-093892e4-10
0.235
ALP-POS-c0c213c9-12
0.234
RUT-UNI-630c5802-27
0.233
ALP-POS-bad7201a-9
0.232
ALP-POS-c59291d4-4
0.232
MAK-UNK-c8c8f7e2-6
0.231
RUT-UNI-630c5802-1
0.231
MAK-UNK-c8c8f7e2-20
0.231
ROB-IMP-e811baff-1
0.231
ALP-POS-bad7201a-14
0.230
AAR-UNI-c25c2f1e-103
0.230
ALP-POS-c59291d4-1
0.230
RUT-UNI-630c5802-5
0.230
MAK-UNK-1e8f9e3c-2
0.230
PET-UNK-b75fdf9f-1
0.230
MAK-UNK-c8c8f7e2-5
0.229
DAR-DIA-093892e4-1
0.229
ALP-POS-c59291d4-2
0.229
MAK-UNK-c8c8f7e2-4
0.229
PET-UNK-1901c25b-2
0.228
JIN-POS-6dc588a4-9
0.228
BEN-DND-02317c5c-10
0.228
WIL-UNI-5578df48-3
0.227
DAR-DIA-093892e4-5
0.227
ALP-POS-c0c213c9-18
0.227
MAD-UNK-b1ea4171-1
0.227
MAD-UNK-84a4f939-1
0.227
MAK-UNK-c8c8f7e2-12
0.226
MAK-UNK-7a704a63-7
0.226
UNK-UNK-2ede4078-14
0.226
ALP-POS-d2866bdf-1
0.226
RAL-THA-4a5dabff-8
0.226
LIZ-THE-8e85e675-1
0.225
ALP-POS-6d04362c-1
0.225
DAR-DIA-093892e4-12
0.223
CHO-MSK-00c5269a-1
0.222
MAK-UNK-10dfa458-3
0.222
ALP-POS-c0c213c9-11
0.222
ALP-POS-bad7201a-15
0.222
ALP-POS-6d04362c-2
0.222
CHO-MSK-00c5269a-3
0.222
RUT-UNI-630c5802-25
0.221
ALP-POS-bad7201a-5
0.220
MAR-TRE-7f7bb9f0-54
0.219
MAK-UNK-7a704a63-8
0.219
MAK-UNK-c8c8f7e2-15
0.219
RUT-UNI-630c5802-13
0.219
RAL-THA-4a5dabff-2
0.219
MAR-TRE-799db12b-69
0.218
MAR-TRE-2fd8122f-39
0.218
MAK-UNK-c8c8f7e2-8
0.218
DAR-DIA-093892e4-7
0.218
RUT-UNI-630c5802-9
0.217
ALP-POS-75715966-5
0.217
ALP-POS-c0c213c9-6
0.217