Molecular Properties | |
SMILES: | O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCC1COC1 |
MW: | 512.1 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 100.63 |
cLogP: | 3.48 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Oxetanes, thietanes
EDJ-MED-015fb6b4-2
EDG-MED-e300b289-1
0.781
LUO-POS-edefcc0e-1
0.777
LUO-POS-74179f4f-1
0.777
EDJ-MED-0186a59b-6
0.777
EDG-MED-e300b289-2
0.765
EDJ-MED-e69ed63d-15
0.745
EDJ-MED-e69ed63d-16
0.740
RAL-THA-a9c31980-6
0.713
EDJ-MED-e69ed63d-8
0.695
EDJ-MED-41558c53-9
0.695
RAL-THA-a9c31980-9
0.692
PET-UNK-c671f938-2
0.688
PET-UNK-c671f938-6
0.688
EDJ-MED-e69ed63d-5
0.685
EDJ-MED-d165ed91-3
0.685
EDJ-MED-e69ed63d-7
0.683
EDJ-MED-e69ed63d-6
0.679
EDJ-MED-e69ed63d-17
0.679
EDJ-MED-e69ed63d-18
0.679
EDJ-MED-e69ed63d-14
0.676
MAT-POS-2e8b2191-12
0.667
EDJ-MED-0186a59b-7
0.667
EDJ-MED-41558c53-11
0.667
EDJ-MED-e69ed63d-13
0.664
EDJ-MED-e69ed63d-12
0.654
EDJ-MED-c99b2211-4
0.654
EDJ-MED-d165ed91-4
0.654
EDJ-MED-0186a59b-5
0.654
MAT-POS-e119ab4f-1
0.654
MAT-POS-c7726e07-1
0.654
MAT-POS-c7726e07-2
0.654
EDJ-MED-41558c53-13
0.653
EDJ-MED-e69ed63d-4
0.651
EDJ-MED-43f8f7d6-6
0.651
EDJ-MED-e69ed63d-3
0.645
LUO-POS-868e8996-3
0.644
LUO-POS-868e8996-4
0.644
RAL-THA-a9c31980-1
0.644
EDJ-MED-e69ed63d-2
0.642
MAT-POS-b4d6b7fc-2
0.642
RAL-THA-a9c31980-8
0.636
EDJ-MED-e69ed63d-11
0.636
RAL-THA-a9c31980-5
0.632
EDJ-MED-41558c53-5
0.632
PET-UNK-3324058f-2
0.632
PET-UNK-3324058f-6
0.632
EDJ-MED-c99b2211-3
0.631
EDJ-MED-e69ed63d-1
0.630
EDJ-MED-41558c53-7
0.629
EDJ-MED-e69ed63d-10
0.625
MAT-POS-a54ce14d-3
0.621
MAT-POS-a54ce14d-2
0.621
MAT-POS-acfe5bae-2
0.621
EDJ-MED-015fb6b4-2
0.621
EDJ-MED-e69ed63d-9
0.618
PET-UNK-f860268d-2
0.614
PET-UNK-f860268d-5
0.614
EDJ-MED-43f8f7d6-4
0.607
MAT-POS-b4d6b7fc-4
0.607
EDJ-MED-c99b2211-2
0.598
RAL-THA-a9c31980-4
0.598
EDJ-MED-41558c53-10
0.598
EDJ-MED-43f8f7d6-3
0.593
RAL-THA-a9c31980-3
0.593
JOH-UNI-6b98e24c-1
0.593
PET-UNK-c671f938-1
0.585
PET-UNK-c671f938-5
0.585
PET-UNK-c671f938-3
0.583
PET-UNK-c671f938-7
0.583
EDJ-MED-c99b2211-1
0.582
RAL-THA-a9c31980-2
0.582
RAL-THA-5e0a6f1a-1
0.579
PET-UNK-c7ac4d9e-1
0.579
PET-UNK-c7ac4d9e-2
0.579
MAT-POS-e119ab4f-2
0.574
MAT-POS-c7726e07-3
0.574
MAT-POS-c7726e07-4
0.574
EDJ-MED-41558c53-12
0.573
EDJ-MED-41558c53-1
0.571
EDJ-MED-c4e42105-1
0.568
EDJ-MED-41558c53-8
0.566
PET-UNK-c6bcc80b-3
0.565
PET-UNK-c6bcc80b-10
0.565
PET-UNK-c671f938-4
0.562
PET-UNK-c671f938-8
0.562
EDJ-MED-eb111c00-3
0.562
EDJ-MED-827e7cb4-3
0.559
EDJ-MED-ce467fd5-1
0.559
EDJ-MED-41558c53-14
0.558
MAT-POS-97ec4bd1-4
0.554
JOH-UNI-d2a12aa9-2
0.552
EDJ-MED-41558c53-3
0.550
MAT-POS-2e8b2191-11
0.548
EDJ-MED-75baa495-1
0.548
PET-UNK-4d432d33-6
0.547
PET-UNK-4d432d33-2
0.547
PET-UNK-3324058f-7
0.547
PET-UNK-3324058f-3
0.547
EDJ-MED-41558c53-6
0.547
MIC-UNK-482af05e-3
0.546