Molecular Properties | |
SMILES: | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1 |
MW: | 396.875 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 7 |
TPSA: | 101.98 |
cLogP: | -0.103899999999999 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
non_ring_CH2O_acetal
acyclic N-C-N
Long aliphatic chain
Dipeptide
NIM-UNI-ed9fc491-2
0.757
NIM-UNI-ed9fc491-4
0.588
NIM-UNI-ed9fc491-3
0.573
NIC-BIO-a68395b7-3
0.514
NIC-BIO-a68395b7-4
0.500
NIC-BIO-a68395b7-5
0.493
NIC-BIO-a68395b7-1
0.487
AAR-POS-d2a4d1df-16
0.486
NIC-BIO-a68395b7-2
0.474
VOL-CHA-d666e5ae-4
0.468
MAR-TRE-e86a56b5-63
0.426
MAR-TRE-fffca54f-96
0.426
MAR-TRE-e86a56b5-58
0.420
TRY-UNI-9f475305-11
0.415
VOL-CHA-d666e5ae-2
0.402
MAK-UNK-10799360-26
0.396
TRY-UNI-9f475305-10
0.379
MAK-UNK-e4a48a85-2
0.379
MAR-TRE-e86a56b5-45
0.370
MAK-UNK-a7992eb3-3
0.366
MAK-UNK-176ca439-1
0.366
SEL-UNI-49ab05bd-6
0.365
MED-COV-dea4df70-1
0.360
MAK-UNK-212f693e-8
0.355
AAR-POS-0daf6b7e-13
0.355
LON-WEI-8f408cad-7
0.355
NEH-REV-107bcf72-5
0.354
MAK-UNK-7c9d1431-29
0.351
MAK-UNK-c44f4be0-7
0.351
MAK-UNK-a7992eb3-28
0.348
AAR-POS-0daf6b7e-21
0.344
MAR-TRE-e86a56b5-47
0.342
MAK-UNK-7c9d1431-24
0.338
DRR-IMP-38dce17f-3
0.338
MAK-UNK-e4a48a85-1
0.337
TAM-UNI-d1c3dd9f-18
0.337
MAR-TRE-e86a56b5-56
0.333
MAK-UNK-176ca439-2
0.333
VOL-CHA-d666e5ae-3
0.333
DRR-IMP-38dce17f-7
0.333
MAR-TRE-6a44bbf2-12
0.333
AAR-POS-0daf6b7e-17
0.333
LON-WEI-8f408cad-5
0.333
MAK-UNK-6ca90168-14
0.333
MAR-TRE-e86a56b5-62
0.333
MAK-UNK-af83ef51-17
0.330
TAM-UNI-d1c3dd9f-19
0.330
DUN-NEW-f8ce3686-24
0.330
TAM-UNI-d1c3dd9f-16
0.330
AHN-SAT-de2502ba-15
0.329
JOH-UNI-0e1753c1-3
0.329
MAR-TRE-e86a56b5-31
0.329
AAR-POS-d2a4d1df-35
0.329
HYO-UNK-49a60884-1
0.329
MED-COV-4280ac29-15
0.329
DRR-IMP-38dce17f-6
0.329
PAU-UNI-8cdd41c7-1
0.329
MAK-UNK-c44f4be0-9
0.327
MAK-UNK-c44f4be0-10
0.326
NIC-BIO-7d400292-2
0.326
STE-UNK-13e151dd-1
0.326
MAR-TRE-6a44bbf2-27
0.326
AAR-POS-d2a4d1df-24
0.325
MAT-POS-2db6411e-2
0.325
MAK-UNK-7c9d1431-20
0.325
SAD-SAT-581007d4-7
0.325
JIA-UNI-93b03cae-1
0.325
TAM-UNI-d1c3dd9f-20
0.323
NIC-BIO-7d400292-3
0.323
JOH-UNI-27ac80fd-38
0.322
TAT-ENA-80bfd3e5-30
0.321
SAD-SAT-5b1897b2-5
0.321
MAR-TRE-e86a56b5-98
0.321
MAK-UNK-c44f4be0-14
0.320
MAK-UNK-a7992eb3-27
0.319
MAK-UNK-a7992eb3-11
0.318
MAK-UNK-c44f4be0-4
0.317
MAK-UNK-af83ef51-15
0.317
AAR-POS-0daf6b7e-2
0.316
DRR-IMP-38dce17f-5
0.316
MAR-TRE-6a44bbf2-56
0.316
MAK-UNK-a7992eb3-18
0.315
MED-COV-4280ac29-37
0.315
SEL-UNI-cd366922-6
0.314
MAK-UNK-7c9d1431-21
0.313
MAR-LAB-ca4662a6-2
0.312
JOH-UNI-27ac80fd-23
0.312
NIC-BIO-7d400292-4
0.312
AAR-POS-0daf6b7e-12
0.312
DRR-IMP-38dce17f-4
0.312
TAM-UNI-d1c3dd9f-5
0.312
TAM-UNI-d1c3dd9f-6
0.312
SEL-UNI-cd366922-7
0.311
MIH-UNI-e573136b-5
0.310
SEL-UNI-cd366922-8
0.310
MAR-TRE-e86a56b5-28
0.310
MAR-TRE-6a44bbf2-47
0.310
STE-KUL-2e0d2e88-1
0.310
JOK-SYG-18591e8f-1
0.310
MAK-UNK-af83ef51-31
0.309