Molecular Properties | |
SMILES: | O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1Cc2nccn2C1 |
MW: | 515.17 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 98.14 |
cLogP: | 4.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
KAD-UNI-8a629cb0-24
0.702
KAD-UNI-8a629cb0-35
0.683
KAD-UNI-8a629cb0-32
0.653
RAL-THA-58fba2bc-3
0.652
EDG-MED-971238d3-3
0.652
KAD-UNI-8a629cb0-34
0.638
EDG-MED-971238d3-9
0.637
EDG-MED-971238d3-6
0.637
JAG-UCB-706446eb-3
0.637
ALP-POS-477dc5b7-3
0.624
DAR-DIA-6a508060-13
0.622
KAD-UNI-8a629cb0-28
0.621
EDG-MED-971238d3-8
0.621
EDG-MED-971238d3-7
0.621
KAD-UNI-8a629cb0-19
0.615
EDJ-MED-28ec730d-2
0.615
KAD-UNI-8a629cb0-4
0.609
JAG-UCB-706446eb-2
0.608
DAR-DIA-ecdbc7dd-16
0.608
KAD-UNI-8a629cb0-18
0.606
KAD-UNI-8a629cb0-47
0.605
EDJ-MED-40433386-9
0.603
EDJ-MED-28ec730d-1
0.600
KAD-UNI-8a629cb0-11
0.598
JAG-UCB-706446eb-4
0.595
JAG-UCB-706446eb-1
0.593
MAT-POS-e6dd326d-9
0.593
KAD-UNI-8a629cb0-48
0.592
KAD-UNI-8a629cb0-3
0.592
KAD-UNI-8a629cb0-27
0.591
KAD-UNI-8a629cb0-22
0.590
VLA-UCB-50c39ae8-10
0.589
VLA-UCB-05e51b3f-13
0.589
DAR-DIA-6a508060-9
0.589
KAD-UNI-8a629cb0-14
0.586
MAT-POS-e6dd326d-8
0.583
EDG-MED-971238d3-2
0.583
MAT-POS-9db1e783-2
0.583
KAD-UNI-8a629cb0-26
0.579
KAD-UNI-8a629cb0-39
0.579
MAT-POS-e6dd326d-1
0.578
MAT-POS-2bb0cf2b-1
0.578
MAT-POS-45b13633-1
0.578
EDG-MED-971238d3-5
0.578
DAR-DIA-ecdbc7dd-13
0.576
EDJ-MED-424a8a89-2
0.575
MAT-POS-e6dd326d-2
0.573
MAT-POS-45b13633-2
0.573
RAL-THA-e002e396-11
0.571
EDJ-MED-f893e2a1-6
0.570
MAT-POS-e6dd326d-12
0.570
DAR-DIA-ecdbc7dd-3
0.570
KAD-UNI-8a629cb0-36
0.568
EDG-MED-971238d3-10
0.568
MAT-POS-45b13633-4
0.568
RAL-THA-58fba2bc-1
0.568
KAD-UNI-8a629cb0-44
0.567
MAT-POS-e6dd326d-14
0.567
DAR-DIA-ecdbc7dd-4
0.567
EDJ-MED-f893e2a1-8
0.567
MAT-POS-e6dd326d-6
0.566
MAT-POS-45b13633-3
0.563
MAT-POS-e6dd326d-3
0.563
VLA-UCB-34f3ed0c-10
0.562
DAR-DIA-ecdbc7dd-11
0.561
ALP-UNI-0676e700-7
0.561
EDJ-MED-40433386-4
0.560
EDJ-MED-40433386-5
0.559
KAD-UNI-8a629cb0-25
0.559
RAL-THA-e002e396-1
0.558
RAL-THA-e002e396-2
0.558
RAL-THA-e002e396-5
0.557
MAT-POS-e6dd326d-11
0.557
EDJ-MED-424a8a89-1
0.556
EDJ-MED-40433386-10
0.556
MAT-POS-e6dd326d-10
0.556
EDJ-MED-15e90dfc-3
0.556
EDJ-MED-4c7486ba-2
0.554
EDG-MED-70ae9412-1
0.554
EDJ-MED-4c7486ba-5
0.554
RAL-THA-e002e396-6
0.554
MAT-POS-5d65ec79-2
0.554
MAT-POS-f9802937-5
0.554
MAT-POS-e6dd326d-4
0.554
MAT-POS-f9802937-6
0.554
KAD-UNI-8a629cb0-16
0.553
ALP-UNI-0676e700-16
0.553
MAT-POS-e6dd326d-7
0.552
EDG-MED-70ae9412-2
0.552
DAR-DIA-ecdbc7dd-18
0.552
EDJ-MED-15e90dfc-7
0.552
EDJ-MED-4c7486ba-1
0.552
EDJ-MED-4c7486ba-4
0.552
EDJ-MED-4c7486ba-9
0.551
MAT-POS-3b97339c-1
0.551
JAG-UCB-706446eb-8
0.551
EDJ-MED-40433386-3
0.551
EDJ-MED-4c7486ba-12
0.551
EDJ-MED-40433386-7
0.551
MAT-POS-f9802937-3
0.549