Molecule Details
| Molecular Properties | |
| SMILES: | CC(C)(C#N)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
| MW: | 448.17 |
| Fraction sp3: | 0.32 |
| HBA: | 5 |
| HBD: | 2 |
| Rotatable Bonds: | 6 |
| TPSA: | 87.04 |
| cLogP: | 4.69 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Long aliphatic chain
EDJ-MED-f893e2a1-8
0.773
MAT-POS-e6dd326d-13
0.752
MAT-POS-e6dd326d-2
0.750
MAT-POS-45b13633-2
0.750
MAT-POS-e6dd326d-11
0.740
EDJ-MED-15e90dfc-3
0.735
EDJ-MED-424a8a89-1
0.735
MAT-POS-e6dd326d-10
0.735
EDJ-MED-15e90dfc-7
0.728
EDJ-MED-f893e2a1-2
0.726
MAT-POS-e6dd326d-4
0.720
MAT-POS-e6dd326d-9
0.720
EDJ-MED-8c98ee63-1
0.714
EDJ-MED-8c98ee63-2
0.713
EDJ-MED-424a8a89-2
0.713
EDJ-MED-f893e2a1-3
0.712
MAT-POS-e6dd326d-8
0.706
MAT-POS-e6dd326d-12
0.706
MAT-POS-e6dd326d-6
0.699
MAT-POS-e6dd326d-5
0.692
EDJ-MED-f893e2a1-4
0.685
MAT-POS-e6dd326d-3
0.683
MAT-POS-45b13633-3
0.683
MAT-POS-e6dd326d-7
0.679
EDJ-MED-4c7486ba-4
0.679
EDG-MED-70ae9412-2
0.679
EDJ-MED-4c7486ba-1
0.679
EDJ-MED-15e90dfc-1
0.679
EDJ-MED-15e90dfc-4
0.679
EDJ-MED-f893e2a1-1
0.679
MAT-POS-e6dd326d-14
0.679
EDG-MED-971238d3-2
0.677
MAT-POS-9db1e783-2
0.677
RAL-THA-e002e396-11
0.676
RAL-THA-58fba2bc-3
0.673
EDG-MED-971238d3-3
0.673
EDJ-MED-40433386-4
0.673
EDJ-MED-15e90dfc-5
0.673
MAT-POS-2bb0cf2b-1
0.670
EDG-MED-971238d3-5
0.670
MAT-POS-e6dd326d-1
0.670
MAT-POS-45b13633-1
0.670
EDJ-MED-40433386-10
0.670
DAR-DIA-ecdbc7dd-16
0.670
MAT-POS-5f1400cf-2
0.670
KAD-UNI-b13decd3-6
0.670
EDJ-MED-15e90dfc-2
0.667
EDJ-MED-f893e2a1-6
0.667
KAD-UNI-b13decd3-3
0.667
EDJ-MED-40433386-8
0.667
EDJ-MED-f893e2a1-7
0.667
EDJ-MED-15e90dfc-6
0.667
KAD-UNI-cb0f2bbc-22
0.667
KAD-UNI-b13decd3-9
0.667
MAT-POS-61f37a1a-3
0.667
MAT-POS-24589f88-12
0.667
KAD-UNI-cb0f2bbc-10
0.664
MAT-POS-61f37a1a-1
0.664
RAL-THA-e002e396-1
0.660
RAL-THA-e002e396-2
0.660
EDJ-MED-f893e2a1-9
0.657
ALP-POS-477dc5b7-3
0.657
JAG-UCB-706446eb-3
0.657
EDG-MED-971238d3-6
0.657
EDG-MED-971238d3-10
0.657
MAT-POS-45b13633-4
0.657
RAL-THA-58fba2bc-1
0.657
EDG-MED-971238d3-9
0.657
MAT-POS-24589f88-13
0.655
KAD-UNI-cb0f2bbc-23
0.655
MAT-POS-7174c657-1
0.655
KAD-UNI-8a629cb0-41
0.655
ALP-UNI-0676e700-19
0.655
MAT-POS-f9802937-5
0.654
MAT-POS-f9802937-6
0.654
MAT-POS-5d65ec79-2
0.654
KAD-UNI-cb0f2bbc-15
0.652
DAR-DIA-ecdbc7dd-13
0.650
MAT-POS-f9802937-4
0.648
EDJ-MED-28ec730d-2
0.648
MAT-POS-f9802937-3
0.648
MAT-POS-5d65ec79-1
0.648
MAT-POS-45b13633-5
0.648
MAT-POS-24589f88-9
0.647
KAD-UNI-b13decd3-4
0.647
MAT-POS-7174c657-4
0.647
MAT-POS-3b97339c-1
0.645
EDJ-MED-40433386-7
0.645
EDJ-MED-4c7486ba-9
0.645
EDJ-MED-4c7486ba-12
0.645
EDJ-MED-40433386-3
0.645
RAL-THA-e002e396-5
0.642
RAL-THA-e002e396-12
0.642
EDJ-MED-40433386-5
0.640
DAR-DIA-6a508060-13
0.639
JAG-UCB-706446eb-4
0.639
EDG-MED-971238d3-8
0.638
DAR-DIA-ecdbc7dd-4
0.638
RAL-THA-e002e396-6
0.638
EDG-MED-971238d3-7
0.638