Molecular Properties | |
SMILES: | CNC(=O)[C@H]([C@H](C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1 |
MW: | 418.2 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 94.56 |
cLogP: | 2.27 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-fa51d92c-21
0.849
BEN-DND-fa51d92c-7
0.758
BEN-DND-fa51d92c-10
0.740
BEN-DND-fa51d92c-9
0.732
DAR-DIA-d8bd013f-6
0.729
DAR-DIA-d8bd013f-5
0.729
BEN-DND-fa51d92c-6
0.724
BEN-DND-fa51d92c-23
0.720
BEN-DND-fa51d92c-8
0.650
BEN-DND-fa51d92c-20
0.644
BEN-DND-fa51d92c-17
0.627
BEN-DND-fa51d92c-18
0.621
DAR-DIA-d8bd013f-8
0.618
DAR-DIA-d8bd013f-7
0.618
BEN-DND-fa51d92c-19
0.615
BEN-DND-fa51d92c-24
0.612
EDJ-MED-54fbebd8-2
0.608
BEN-DND-f6031113-22
0.594
EDJ-MED-54fbebd8-1
0.586
EDJ-MED-54fbebd8-4
0.574
EDJ-MED-139368ae-5
0.569
EDJ-MED-139368ae-2
0.560
EDJ-MED-54fbebd8-5
0.558
EDJ-MED-28cccd0c-2
0.558
BEN-DND-f6031113-21
0.553
DAR-DIA-d8bd013f-1
0.552
DAR-DIA-d8bd013f-3
0.552
EDJ-MED-28cccd0c-4
0.552
MAT-POS-5cd9ea36-14
0.552
EDJ-MED-54fbebd8-3
0.549
EDJ-MED-139368ae-3
0.548
BEN-DND-fa51d92c-16
0.547
BEN-DND-fa51d92c-14
0.546
BEN-DND-fa51d92c-11
0.541
EDJ-MED-139368ae-4
0.538
BEN-DND-fa51d92c-12
0.536
EDJ-MED-139368ae-1
0.533
EDJ-MED-28cccd0c-1
0.532
BEN-DND-fa51d92c-1
0.531
EDJ-MED-c82a5324-1
0.528
DAR-DIA-d8bd013f-2
0.528
DAR-DIA-d8bd013f-4
0.528
BEN-DND-fa51d92c-4
0.527
BEN-DND-fa51d92c-3
0.526
EDJ-MED-28cccd0c-3
0.523
BEN-DND-fa51d92c-13
0.523
JOH-UNI-6b98e24c-2
0.505
BEN-DND-fa51d92c-5
0.504
DAR-DIA-d8bd013f-9
0.504
DAR-DIA-d8bd013f-10
0.504
DAR-DIA-d8bd013f-11
0.492
DAR-DIA-d8bd013f-12
0.492
BEN-DND-f6031113-23
0.491
MAT-POS-dd3ad2b5-5
0.477
MAT-POS-dd3ad2b5-2
0.476
PET-UNK-9b23ef84-2
0.476
BEN-DND-f6031113-24
0.472
EDJ-MED-12c4873b-3
0.472
MAT-POS-4223bc15-23
0.472
MAT-POS-8293a91a-4
0.472
MAT-POS-8293a91a-5
0.472
BEN-DND-f2e727cd-6
0.471
MAT-POS-dd3ad2b5-1
0.471
EDJ-MED-12c4873b-1
0.468
DAR-DIA-d8bd013f-13
0.468
DAR-DIA-d8bd013f-14
0.468
MAT-POS-4223bc15-18
0.467
MAT-POS-61f37a1a-12
0.467
PET-UNK-162c14b2-1
0.467
CLI-TLC-3a13eaf2-1
0.464
MAT-POS-4223bc15-1
0.463
MAT-POS-dd3ad2b5-4
0.462
RAL-THA-6e4c80cf-1
0.462
MAT-POS-24589f88-3
0.462
MAT-POS-4223bc15-19
0.462
MAT-POS-24589f88-2
0.462
BEN-DND-a02b439d-15
0.462
BEN-DND-34fc7f90-8
0.462
BEN-DND-fa51d92c-15
0.460
MAT-POS-4223bc15-15
0.459
MAT-POS-4223bc15-2
0.459
MAR-UCB-6ab2ec87-6
0.456
MAT-POS-4223bc15-29
0.455
MAT-POS-5cd9ea36-4
0.455
EDJ-MED-c40d95bc-2
0.454
MAT-POS-4223bc15-21
0.454
MAT-POS-4223bc15-25
0.454
PET-UNK-9b23ef84-3
0.454
BEN-DND-fa51d92c-2
0.453
MAT-POS-5cd9ea36-19
0.451
JOH-UNI-ededfdb6-1
0.451
EDJ-MED-76744c27-5
0.451
MAT-POS-4223bc15-3
0.450
MAT-POS-4223bc15-6
0.450
EDJ-MED-e9a22d5d-1
0.450
MAT-POS-dd3ad2b5-3
0.449
BEN-DND-f6031113-7
0.448
MIC-UNK-91acba05-2
0.448
EDJ-MED-eb111c00-1
0.448
MAT-POS-4223bc15-28
0.446