Molecular Properties | |
SMILES: | CNC(=O)[C@H]([C@H](C)O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O |
MW: | 432.18 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 111.63 |
cLogP: | 1.91 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-21
0.872
BEN-DND-f6031113-7
0.760
BEN-DND-f6031113-10
0.735
BEN-DND-f6031113-6
0.727
BEN-DND-f6031113-9
0.727
BEN-DND-f6031113-23
0.723
BEN-DND-f6031113-20
0.663
BEN-DND-f6031113-8
0.653
JOH-UNI-6b98e24c-2
0.650
BEN-DND-f6031113-17
0.641
BEN-DND-f6031113-18
0.635
BEN-DND-f6031113-19
0.635
BEN-DND-f6031113-24
0.616
BEN-DND-fa51d92c-22
0.594
BEN-DND-f6031113-16
0.566
BEN-DND-f6031113-14
0.561
BEN-DND-fa51d92c-21
0.538
BEN-DND-f6031113-4
0.536
DAR-DIA-d8bd013f-6
0.532
DAR-DIA-d8bd013f-5
0.532
BEN-DND-f6031113-11
0.532
BEN-DND-f6031113-12
0.527
BEN-DND-f6031113-13
0.527
BEN-DND-f6031113-2
0.517
BEN-DND-f6031113-1
0.513
BEN-DND-f6031113-5
0.509
BEN-DND-fa51d92c-23
0.505
EDJ-MED-eb111c00-1
0.500
MIC-UNK-91acba05-2
0.500
EDJ-MED-54fbebd8-2
0.495
MAT-POS-a54ce14d-2
0.491
MAT-POS-a54ce14d-3
0.491
MAT-POS-acfe5bae-2
0.491
EDJ-MED-015fb6b4-2
0.491
EDJ-MED-43f8f7d6-2
0.486
EDJ-MED-12c4873b-2
0.486
LUO-POS-8701f4c8-1
0.486
BEN-DND-fa51d92c-24
0.486
DAR-DIA-d8bd013f-8
0.482
DAR-DIA-d8bd013f-7
0.482
LUO-POS-3f66b338-1
0.477
EDJ-MED-43f8f7d6-1
0.477
EDJ-MED-12c4873b-4
0.477
EDJ-MED-43f8f7d6-3
0.469
JOH-UNI-6b98e24c-1
0.469
RAL-THA-a9c31980-3
0.469
EDJ-MED-015fb6b4-3
0.468
EDJ-MED-54fbebd8-4
0.468
MAT-POS-4223bc15-23
0.468
MAT-POS-8293a91a-5
0.468
MAT-POS-8293a91a-4
0.468
BEN-DND-f6031113-15
0.465
DAR-DIA-d8bd013f-1
0.464
MAT-POS-5cd9ea36-14
0.464
DAR-DIA-d8bd013f-3
0.464
MIC-UNK-482af05e-3
0.464
MAT-POS-acfe5bae-3
0.464
PET-UNK-4d432d33-2
0.463
PET-UNK-4d432d33-6
0.463
EDJ-MED-0047eae5-1
0.463
JOH-UNI-ededfdb6-1
0.460
DAR-DIA-9f765dc6-11
0.459
DAR-DIA-9f765dc6-12
0.459
DAR-DIA-9f765dc6-10
0.459
DAR-DIA-d8bd013f-2
0.456
DAR-DIA-d8bd013f-4
0.456
EDJ-MED-c82a5324-1
0.456
DAR-DIA-9f765dc6-8
0.455
MAT-POS-e2d70d27-1
0.455
DAR-DIA-9f765dc6-9
0.455
DAR-DIA-9f765dc6-7
0.455
FRA-DIA-0fa076fe-1
0.455
MIC-UNK-482af05e-4
0.455
FRA-DIA-c7e803f4-1
0.455
BEN-DND-f6031113-3
0.454
PET-UNK-f860268d-5
0.454
PET-UNK-f860268d-2
0.454
RAL-THA-a9c31980-5
0.452
MAR-UCB-6ab2ec87-6
0.452
EDG-MED-9fc99cca-3
0.451
EDJ-MED-eb111c00-4
0.450
EDJ-MED-54fbebd8-1
0.450
PET-UNK-162c14b2-1
0.450
MAT-POS-61f37a1a-12
0.450
EDJ-MED-eb111c00-3
0.450
BEN-DND-fa51d92c-7
0.448
EDJ-MED-c99b2211-1
0.448
LUO-POS-868e8996-3
0.447
RAL-THA-a9c31980-1
0.447
RAL-THA-a9c31980-4
0.447
EDJ-MED-c99b2211-2
0.447
LUO-POS-868e8996-4
0.447
ALP-POS-b3e0acc5-1
0.447
EDJ-MED-0047eae5-2
0.446
PET-UNK-4d432d33-5
0.445
PET-UNK-4d432d33-1
0.445
EDJ-MED-54fbebd8-3
0.445
EDG-MED-9fc99cca-4
0.444
EDJ-MED-54fbebd8-5
0.442
RAL-THA-5e0a6f1a-1
0.442