Molecular Properties | |
SMILES: | N#Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2 |
MW: | 329.12 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 75.01 |
cLogP: | 3.61 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
VLA-UCB-1dbca3b4-15
RAL-THA-05e671eb-32
0.699
RAL-THA-05e671eb-33
0.690
RAL-THA-05e671eb-34
0.690
RAL-THA-05e671eb-35
0.674
RAL-THA-05e671eb-31
0.663
RAL-THA-05e671eb-27
0.644
EDJ-MED-e4b030d8-10
0.644
RAL-THA-05e671eb-29
0.636
EDJ-MED-e4b030d8-8
0.636
RAL-THA-05e671eb-24
0.632
RAL-THA-05e671eb-28
0.618
RAL-THA-05e671eb-15
0.607
RAL-THA-05e671eb-30
0.598
DAR-DIA-6a508060-3
0.576
RAL-THA-05e671eb-7
0.576
RAL-THA-05e671eb-1
0.575
RAL-THA-05e671eb-12
0.554
VLA-UNK-9a7dc93f-4
0.547
ADA-UCB-dc2b944c-7
0.543
RAL-THA-05e671eb-3
0.543
RAL-THA-05e671eb-13
0.543
RAL-THA-05e671eb-4
0.543
ALP-POS-fe871b40-1
0.542
RAL-THA-05e671eb-20
0.542
ALP-UNI-4b8a177c-1
0.538
ADA-UCB-dc2b944c-5
0.538
RAL-THA-05e671eb-5
0.538
RAL-THA-05e671eb-14
0.537
RAL-THA-05e671eb-21
0.533
ALP-POS-869ac754-1
0.533
RYA-UNI-6d7114fd-1
0.533
RAL-THA-05e671eb-2
0.533
ALP-UNI-3735e77e-3
0.532
RAL-THA-05e671eb-11
0.532
MAT-POS-b3e365b9-1
0.527
VLA-UCB-1dbca3b4-15
0.527
EDJ-MED-e4b030d8-9
0.527
MAT-POS-f7918075-1
0.527
MAT-POS-b3e365b9-2
0.527
RAL-THA-05e671eb-26
0.521
MAT-POS-11b63608-1
0.521
RAL-THA-05e671eb-22
0.516
ALP-POS-869ac754-2
0.511
RAL-THA-05e671eb-10
0.510
MAT-POS-a13804f0-3
0.510
DAR-DIA-6a508060-8
0.510
ALP-POS-d91e0300-1
0.510
RAL-THA-05e671eb-9
0.510
ALP-POS-fe871b40-9
0.510
MAT-POS-a13804f0-2
0.510
RAL-THA-05e671eb-6
0.505
RAL-THA-05e671eb-8
0.505
EDJ-MED-12f7f543-1
0.495
PET-UNK-c0891748-2
0.495
PET-UNK-c0891748-8
0.495
RAL-THA-05e671eb-25
0.495
ALP-POS-fe871b40-5
0.495
RAL-THA-05e671eb-23
0.495
ALP-POS-ce760d3f-1
0.485
FRA-DIA-0fa076fe-1
0.484
FRA-DIA-c7e803f4-1
0.484
ALP-UNI-3735e77e-2
0.474
RAL-THA-05e671eb-16
0.474
ALP-POS-c86619f0-1
0.474
ALP-POS-fe871b40-2
0.470
ALF-EVA-ced740bd-4
0.468
RAL-THA-05e671eb-17
0.465
ALF-EVA-5b152d2f-1
0.465
BEN-BAS-c2bc0d80-5
0.465
RAL-THA-05e671eb-18
0.465
DAR-DIA-0d514e7d-8
0.460
DAR-DIA-0d514e7d-11
0.460
BEN-DND-d1eb1f41-18
0.459
MIC-UNK-08fa0751-1
0.457
EDJ-MED-e4b030d8-5
0.455
MAT-POS-43fe65f4-1
0.455
ALF-EVA-5b152d2f-6
0.455
RAL-THA-05e671eb-19
0.455
EDJ-MED-e4b030d8-7
0.455
DAR-DIA-6a508060-4
0.455
MAT-POS-bbbbc21a-2
0.453
EDJ-MED-12c115cc-1
0.453
EDJ-MED-12c115cc-2
0.453
MAT-POS-f7918075-2
0.453
ALP-POS-fe871b40-13
0.451
ALP-UNI-c3ef0aba-1
0.448
DAR-DIA-0587064e-12
0.448
MAT-POS-5369c344-4
0.448
LAU-MED-88a3970a-9
0.443
MAT-POS-5369c344-1
0.443
DAR-DIA-0587064e-15
0.443
LAU-MED-88a3970a-10
0.443
LAU-MED-88a3970a-16
0.443
LAU-MED-88a3970a-15
0.443
LAU-MED-88a3970a-6
0.442
LAU-MED-88a3970a-5
0.442
VLA-UNK-8e76d113-2
0.441
MAT-POS-2e8b2191-3
0.440
ADA-UCB-dc2b944c-16
0.440
MAT-POS-2e8b2191-2
0.440