Molecular Properties | |
SMILES: | O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn(C2CCNC2=O)n1 |
MW: | 544.16 |
Fraction sp3: | 0.25 |
HBA: | 7 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 127.24 |
cLogP: | 3.83 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ALP-UNI-8e43a71e-12
1.000
EDJ-MED-d203f206-29
0.694
EDJ-MED-d203f206-23
0.667
JAG-UCB-706446eb-6
0.661
MAT-POS-f9802937-5
0.652
MAT-POS-f9802937-6
0.652
MAT-POS-5d65ec79-2
0.652
EDJ-MED-d203f206-13
0.642
CHO-MSK-a31cca77-2
0.632
MAT-POS-45b13633-4
0.626
EDG-MED-971238d3-10
0.626
RAL-THA-58fba2bc-1
0.626
EDJ-MED-d203f206-1
0.626
EDJ-MED-d203f206-20
0.626
EDJ-MED-d203f206-2
0.626
CHO-MSK-a31cca77-1
0.626
CHO-MSK-a31cca77-4
0.626
CHO-MSK-a31cca77-3
0.624
EDJ-MED-d203f206-18
0.624
EDJ-MED-d203f206-11
0.620
JAG-UCB-706446eb-7
0.614
EDJ-MED-d203f206-12
0.614
EDJ-MED-fcba3f31-7
0.611
KAD-UNI-8a629cb0-46
0.609
MAT-POS-5d65ec79-1
0.605
MAT-POS-f9802937-3
0.605
MAT-POS-78e1d523-2
0.605
MAT-POS-45b13633-5
0.605
MAT-POS-f9802937-4
0.605
EDJ-MED-d203f206-7
0.603
EDJ-MED-d203f206-34
0.603
EDJ-MED-d203f206-37
0.598
EDJ-MED-d203f206-17
0.597
ALP-POS-67d5babe-2
0.595
EDJ-MED-fcba3f31-1
0.592
EDJ-MED-fcba3f31-6
0.592
ALP-POS-67d5babe-4
0.591
EDG-MED-ba1ac7b9-2
0.591
EDG-MED-ba1ac7b9-3
0.587
EDG-MED-ba1ac7b9-1
0.586
ALP-UNI-8e43a71e-14
0.584
ALP-UNI-3496895b-14
0.584
ALP-UNI-3496895b-4
0.583
ALP-UNI-8e43a71e-4
0.583
EDG-MED-ba1ac7b9-8
0.583
EDJ-MED-d203f206-19
0.581
KAD-UNI-8a629cb0-31
0.581
ALP-UNI-76695c4f-10
0.581
MAT-POS-e6dd326d-1
0.581
MAT-POS-45b13633-1
0.581
MAT-POS-2bb0cf2b-1
0.581
EDG-MED-971238d3-5
0.581
EDG-MED-ba1ac7b9-17
0.578
ALP-UNI-8e43a71e-16
0.577
ALP-UNI-3496895b-16
0.577
MAT-POS-e6dd326d-2
0.576
MAT-POS-45b13633-2
0.576
EDG-MED-ba1ac7b9-30
0.576
RAL-THA-e002e396-11
0.575
ALP-POS-2da19ca7-5
0.575
ALP-POS-5bb456a5-6
0.575
ALP-POS-5bb456a5-5
0.575
MAT-POS-e6dd326d-12
0.574
EDG-MED-ba1ac7b9-7
0.574
EDJ-MED-d203f206-35
0.574
MAT-POS-9db1e783-2
0.573
EDG-MED-971238d3-2
0.573
EDJ-MED-d203f206-43
0.573
EDJ-MED-d203f206-22
0.573
EDJ-MED-d203f206-26
0.573
EDJ-MED-d203f206-41
0.573
EDG-MED-ba1ac7b9-16
0.571
ALP-UNI-76695c4f-1
0.571
KAD-UNI-8a629cb0-2
0.571
KAD-UNI-80f122c8-1
0.571
ALP-POS-2da19ca7-8
0.570
DAR-DIA-ecdbc7dd-4
0.570
ALP-UNI-3496895b-5
0.569
ALP-POS-2da19ca7-7
0.569
ALP-UNI-8e43a71e-5
0.569
ALP-POS-5bb456a5-2
0.569
ALP-POS-5bb456a5-1
0.569
EDG-MED-ba1ac7b9-11
0.569
KAD-UNI-8a629cb0-42
0.569
EDG-MED-ba1ac7b9-13
0.569
EDJ-MED-d203f206-28
0.568
EDJ-MED-d203f206-31
0.568
EDJ-MED-d203f206-15
0.567
EDJ-MED-d203f206-42
0.567
ALP-POS-5bb456a5-10
0.567
ALP-POS-2da19ca7-1
0.567
ALP-POS-5bb456a5-9
0.567
EDJ-MED-d203f206-40
0.567
MAT-POS-45b13633-3
0.567
DAR-DIA-ecdbc7dd-13
0.567
MAT-POS-e6dd326d-3
0.567
RAL-THA-e002e396-8
0.565
MAT-POS-e6dd326d-5
0.565
ALP-UNI-8e43a71e-9
0.564
KAD-UNI-8a629cb0-17
0.564