Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2ccccn2)Cc2ccc(Cl)cc21 |
| MW: | 472.13 |
| Fraction sp3: | 0.15 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 84.42 |
| cLogP: | 5.16 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
carbamate include di-substitued N
MAT-POS-dd3ad2b5-4
MAT-POS-4223bc15-20
0.773
RAL-THA-6e4c80cf-2
0.773
VLA-UNK-5b0345c3-2
0.765
RAL-THA-6e4c80cf-1
0.747
MAT-POS-4223bc15-19
0.747
RAL-THA-6e4c80cf-3
0.736
MAT-POS-dd3ad2b5-3
0.694
MAT-POS-dd3ad2b5-2
0.677
PET-UNK-9b23ef84-2
0.677
MAT-POS-4223bc15-17
0.673
MAT-POS-4223bc15-18
0.663
MAT-POS-4223bc15-35
0.660
MAT-POS-4223bc15-41
0.657
MAT-POS-dd3ad2b5-5
0.657
MAT-POS-4223bc15-33
0.648
MAT-POS-4223bc15-38
0.639
MAT-POS-4223bc15-40
0.633
MAT-POS-be048f2c-4
0.628
MAT-POS-be048f2c-1
0.625
MAT-POS-4223bc15-37
0.624
EDJ-MED-c40d95bc-2
0.615
MAT-POS-4223bc15-25
0.615
MAT-POS-4223bc15-21
0.615
MAT-POS-4223bc15-36
0.615
RAL-THA-ee48ba5f-4
0.613
MAT-POS-be048f2c-3
0.611
EDJ-MED-e9a22d5d-1
0.610
ALF-EVA-0e90125c-1
0.609
MAT-POS-dd3ad2b5-1
0.608
BEN-DND-f2e727cd-6
0.608
MAT-POS-be048f2c-2
0.605
MAT-POS-8293a91a-4
0.604
RAL-THA-ee48ba5f-5
0.604
MIC-UNK-482af05e-2
0.604
MAT-POS-8293a91a-5
0.604
MAT-POS-4223bc15-23
0.604
MAT-POS-61f37a1a-12
0.600
PET-UNK-162c14b2-1
0.600
ALF-EVA-0e90125c-2
0.598
MAT-POS-5cd9ea36-24
0.596
MAT-POS-24589f88-3
0.596
MAT-POS-dd3ad2b5-4
0.596
MAT-POS-24589f88-2
0.596
MAT-POS-4223bc15-6
0.594
MAT-POS-4223bc15-39
0.593
MIC-UNK-482af05e-1
0.593
MAT-POS-4223bc15-22
0.593
PET-UNK-af70882d-4
0.591
JOH-UNI-ededfdb6-1
0.591
DAR-DIA-4987d2cd-1
0.591
MAT-POS-4223bc15-30
0.589
PET-UNK-5ba9a1cb-3
0.589
MAT-POS-4223bc15-26
0.589
MAT-POS-4223bc15-27
0.589
EDJ-MED-12c4873b-3
0.589
MAT-POS-4223bc15-28
0.587
MAT-POS-5cd9ea36-15
0.586
MAT-POS-4223bc15-13
0.583
BRU-THA-d60fe444-1
0.583
EDJ-MED-fa7708b3-1
0.582
RAL-THA-ee48ba5f-1
0.582
MAT-UNK-35705829-1
0.582
MAT-POS-4223bc15-1
0.579
MAT-POS-4223bc15-3
0.579
MAT-POS-4223bc15-24
0.578
EDJ-MED-76744c27-5
0.577
MAT-POS-5cd9ea36-13
0.577
MAT-UNK-f490e871-1
0.577
MAT-POS-4223bc15-32
0.577
RAL-THA-ee48ba5f-2
0.577
VLA-UNK-5b0345c3-1
0.575
MAT-POS-4223bc15-2
0.574
PET-UNK-d61f3ea6-2
0.574
MAT-POS-4223bc15-5
0.573
MAT-POS-5cd9ea36-17
0.573
MAT-POS-4223bc15-34
0.571
PET-UNK-d61f3ea6-3
0.571
ALF-EVA-07677224-3
0.571
PET-UNK-615ad708-5
0.571
PET-UNK-615ad708-2
0.571
PET-UNK-ff046148-1
0.571
MAT-POS-5cd9ea36-16
0.571
EDJ-MED-fa7708b3-2
0.570
EDJ-MED-c40d95bc-1
0.569
BRU-THA-98e973b9-1
0.569
EDJ-MED-76744c27-3
0.568
MAT-POS-4223bc15-29
0.568
CLI-TLC-36f34aa2-1
0.566
RAL-THA-ee48ba5f-6
0.566
CLI-TLC-3a13eaf2-1
0.564
EDJ-MED-1981ceba-2
0.564
BEN-DND-32596b04-7
0.564
MAT-UNK-04ae9652-1
0.562
PET-UNK-af70882d-3
0.562
MAT-POS-5cd9ea36-20
0.562
EDJ-MED-7f6e5b75-1
0.562
MAT-POS-5cd9ea36-3
0.562
ANN-CHE-e1757302-1
0.561
ANN-CHE-e1757302-2
0.561
EDJ-MED-c82a5324-2
0.561