Molecular Properties | |
SMILES: | O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1 |
MW: | 425.92 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 80.12 |
cLogP: | 3.4049 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
PAU-UNI-b6a619a1-1
0.617
THO-SYG-f9b2970d-2
0.417
MAR-TRE-4b834d9a-96
0.394
THO-SYG-f9b2970d-6
0.384
AAR-POS-d2a4d1df-30
0.382
TAT-ENA-80bfd3e5-13
0.382
WAR-XCH-bdd24732-16
0.377
MAR-TRE-3e4e6814-100
0.374
LON-WEI-120e5cf5-11
0.374
IND-SYN-6c8299e8-1
0.373
MAR-TRE-74c6519b-42
0.371
KEI-TRE-d5e2018a-68
0.355
MAR-TRE-3e4e6814-61
0.352
MAR-TRE-f6f5f473-6
0.350
MAR-TRE-2fd8122f-72
0.349
THO-SYG-f9b2970d-1
0.345
MAK-UNK-ca11b4f7-1
0.341
MAR-TRE-b77b7921-80
0.336
MAR-TRE-4b834d9a-31
0.333
ALE-HEI-f28a35b5-14
0.333
MAR-TRE-74c6519b-81
0.330
THO-SYG-f9b2970d-5
0.328
MAR-TRE-7f7bb9f0-30
0.328
MAR-TRE-74c6519b-58
0.327
FRA-FAC-9ed5a63a-1
0.327
ALE-HEI-f28a35b5-9
0.327
AAR-POS-d2a4d1df-13
0.327
MAR-TRE-04c86cea-5
0.325
MAR-TRE-4b834d9a-82
0.325
MAR-TRE-fd17a9b8-39
0.325
NAU-LAT-64f4b287-10
0.324
MED-UNK-e6e8ef8a-5
0.323
CHR-SOS-f7373dd1-4
0.320
MAR-TRE-2fd8122f-30
0.319
MAR-TRE-4b834d9a-97
0.319
MAK-UNK-5d2caa6f-1
0.318
MAR-TRE-04c86cea-97
0.317
KEI-TRE-d5e2018a-96
0.315
MAR-TRE-fd17a9b8-76
0.315
MED-UNK-e6e8ef8a-4
0.314
SEA-TRI-f744d433-1
0.314
JOH-IMS-62aeb97d-3
0.313
MAR-TRE-7f7bb9f0-15
0.313
MAR-TRE-7f7bb9f0-82
0.312
MAR-TRE-3e4e6814-59
0.312
MAR-TRE-b77b7921-97
0.312
MAR-TRE-9c797165-48
0.312
MAC-MCD-76766525-1
0.312
BEN-DND-362d364a-10
0.310
MAK-UNK-a7b37c5e-4
0.309
ALB-THE-e2bfce8e-1
0.309
CHR-SOS-59746812-2
0.308
MAR-TRE-b77b7921-78
0.308
MAR-TRE-04c86cea-31
0.307
BEN-DND-362d364a-11
0.307
MED-UNK-e6e8ef8a-3
0.307
MED-UNK-e6e8ef8a-2
0.307
FRA-FAC-9ed5a63a-2
0.307
MAR-TRE-b77b7921-66
0.306
MAR-TRE-9c797165-57
0.306
MAR-TRE-04c86cea-46
0.306
CHR-SOS-59746812-6
0.305
MAK-UNK-b2c98f02-6
0.304
CHR-SOS-54d5cf3e-2
0.304
MAR-TRE-7f7bb9f0-38
0.304
SEL-UNI-49ab05bd-4
0.304
SEL-UNI-49ab05bd-6
0.304
CHR-SOS-f7373dd1-5
0.304
MAR-TRE-67513f76-81
0.303
MAK-UNK-b2c98f02-7
0.303
MAR-TRE-9c797165-31
0.303
MAR-TRE-04c86cea-40
0.303
SAN-PRS-52b81272-2
0.302
CHR-SOS-59746812-1
0.302
MAR-TRE-9c797165-52
0.302
CHR-SOS-f7373dd1-1
0.302
MAR-TRE-9c797165-87
0.302
MAR-TRE-d0525fbf-33
0.302
MAR-TRE-d0525fbf-75
0.302
MAR-TRE-b77b7921-83
0.302
MAR-TRE-04c86cea-17
0.301
MAR-TRE-04c86cea-71
0.301
KEI-TRE-d5e2018a-74
0.300
MAR-TRE-2fd8122f-13
0.300
CHR-SOS-54d5cf3e-4
0.299
MAR-TRE-67513f76-13
0.299
CHR-SOS-59746812-5
0.299
MAR-TRE-74c6519b-91
0.299
SEL-UNI-49ab05bd-7
0.299
CHR-SOS-e960e883-2
0.298
KEI-TRE-d5e2018a-77
0.297
MAR-TRE-b77b7921-53
0.297
DAR-DIA-842b4336-11
0.297
MED-UNK-e6e8ef8a-6
0.297
MED-UNK-e6e8ef8a-7
0.297
EDG-MED-0da5ad92-2
0.297
JOH-IMS-62aeb97d-5
0.297
MAK-UNK-b2c98f02-9
0.297
WAR-XCH-b0339bbe-19
0.297
CHA-MCP-85291e1d-4
0.296