Molecular Properties | |
SMILES: | CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)C(=O)c4ccccc43)c2c1 |
MW: | 489.2 |
Fraction sp3: | 0.27 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 140.73 |
cLogP: | 1.27 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-f6031113-17
0.883
BEN-DND-f6031113-9
0.755
BEN-DND-f6031113-11
0.745
BEN-DND-f6031113-22
0.735
BEN-DND-f6031113-2
0.704
BEN-DND-f6031113-7
0.670
BEN-DND-f6031113-18
0.664
BEN-DND-f6031113-6
0.657
BEN-DND-f6031113-21
0.641
BEN-DND-fa51d92c-10
0.630
BEN-DND-f6031113-8
0.606
BEN-DND-f6031113-20
0.586
BEN-DND-fa51d92c-17
0.577
BEN-DND-f6031113-19
0.575
BEN-DND-f6031113-12
0.557
BEN-DND-fa51d92c-11
0.539
BEN-DND-f6031113-23
0.532
BEN-DND-f6031113-1
0.529
BEN-DND-f6031113-16
0.526
BEN-DND-fa51d92c-1
0.517
BEN-DND-f6031113-14
0.496
JOH-UNI-6b98e24c-2
0.491
BEN-DND-f6031113-13
0.479
BEN-DND-f6031113-4
0.475
BEN-DND-f6031113-5
0.464
BEN-DND-fa51d92c-9
0.463
BEN-DND-f6031113-24
0.448
BEN-DND-fa51d92c-22
0.444
EDG-MED-9fc99cca-1
0.439
EDG-MED-9fc99cca-2
0.435
BEN-DND-f6031113-15
0.434
MAT-POS-78ab8081-4
0.431
EDJ-MED-378a25ea-2
0.431
BEN-DND-fa51d92c-18
0.419
MAT-POS-78ab8081-3
0.417
MAT-POS-5c19d660-3
0.417
BEN-DND-f6031113-3
0.414
DAR-DIA-d8bd013f-5
0.411
DAR-DIA-d8bd013f-6
0.411
EDG-MED-9fc99cca-3
0.410
BEN-DND-fa51d92c-7
0.408
EDG-MED-9fc99cca-4
0.405
BEN-DND-fa51d92c-6
0.402
BEN-DND-fa51d92c-21
0.400
PET-UNK-fe31e24a-6
0.392
BEN-DND-fa51d92c-12
0.391
MAT-POS-90fd5f68-20
0.387
PET-UNK-fe31e24a-5
0.377
MAT-POS-c7726e07-3
0.376
MAT-POS-c7726e07-4
0.376
MAT-POS-e119ab4f-2
0.376
BEN-DND-fa51d92c-3
0.376
DAR-DIA-d8bd013f-7
0.370
DAR-DIA-d8bd013f-8
0.370
BEN-DND-fa51d92c-20
0.367
EDJ-MED-ce467fd5-1
0.367
EDJ-MED-827e7cb4-3
0.367
EDJ-MED-c4e42105-4
0.366
EDJ-MED-827e7cb4-2
0.365
EDJ-MED-eb111c00-1
0.364
MIC-UNK-91acba05-2
0.364
MAT-POS-97ec4bd1-4
0.364
MAT-POS-2e8b2191-11
0.364
BEN-DND-fa51d92c-23
0.363
MAT-POS-a54ce14d-3
0.363
MAT-POS-acfe5bae-2
0.363
EDJ-MED-015fb6b4-2
0.363
MAT-POS-a54ce14d-2
0.363
LUO-POS-8701f4c8-1
0.362
EDJ-MED-12c4873b-2
0.362
EDJ-MED-43f8f7d6-2
0.362
BEN-DND-fa51d92c-19
0.362
PET-UNK-e9bc7c59-4
0.359
BEN-DND-fa51d92c-8
0.359
MAT-POS-2e8b2191-10
0.356
EDJ-MED-c4e42105-3
0.356
EDJ-MED-54fbebd8-2
0.352
PET-UNK-162c14b2-2
0.352
EDJ-MED-43f8f7d6-1
0.352
MAT-POS-acfe5bae-3
0.352
LUO-POS-3f66b338-1
0.352
EDJ-MED-12c4873b-4
0.352
EDJ-MED-ce467fd5-2
0.351
MAT-POS-97ec4bd1-3
0.351
JOH-UNI-6b98e24c-1
0.349
EDJ-MED-43f8f7d6-3
0.349
RAL-THA-a9c31980-3
0.349
MAT-POS-37ffad05-1
0.348
EDJ-MED-378a25ea-19
0.348
BEN-DND-fa51d92c-24
0.347
EDJ-MED-015fb6b4-3
0.346
PET-UNK-9b23ef84-2
0.344
MAT-POS-dd3ad2b5-2
0.344
MAT-POS-4223bc15-23
0.344
MAT-POS-8293a91a-5
0.344
MAT-POS-8293a91a-4
0.344
DAR-DIA-d8bd013f-3
0.344
MAT-POS-5cd9ea36-14
0.344
DAR-DIA-d8bd013f-1
0.344
JOH-UNI-d2a12aa9-4
0.343