Molecular Properties | |
SMILES: | CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2 |
MW: | 550.32 |
Fraction sp3: | 0.58 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 102.02 |
cLogP: | 3.81 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-1
ARI-TAT-5792557e-15
0.408
ARI-TAT-5792557e-18
0.384
ARI-TAT-26e9d03d-4
0.368
ARI-TAT-26e9d03d-1
0.358
KEI-TRE-fa9ada3e-10
0.354
MAR-TRE-fd17a9b8-13
0.350
MAR-TRE-d0525fbf-39
0.333
MAR-TRE-fd17a9b8-77
0.328
AAR-POS-d2a4d1df-31
0.327
RAM-SYN-2a37ce6c-4
0.327
TAL-GIT-198ceb8d-1
0.323
MAR-TRE-f5c2d31c-59
0.318
LON-WEI-5e7d1b3e-55
0.312
LON-WEI-4d77710c-55
0.312
MAR-TRE-d0525fbf-13
0.305
MAR-TRE-92684b97-22
0.304
JOH-UNI-e19b918c-4
0.302
YUN-WES-58b0dbae-6
0.299
YUN-WES-85ecc354-1
0.299
MAR-TRE-d0525fbf-52
0.297
LON-WEI-4d77710c-10
0.297
LON-WEI-5e7d1b3e-10
0.297
DAV-UNK-07f953a2-3
0.294
MAR-LAB-ff9967db-28
0.288
MAR-TRE-fd17a9b8-44
0.287
MAR-TRE-d0525fbf-80
0.287
MAR-TRE-0fda4e82-9
0.286
MAR-TRE-d0525fbf-57
0.285
MAR-TRE-fd17a9b8-7
0.285
RAM-SYN-2a37ce6c-2
0.283
MAR-TRE-d0525fbf-40
0.280
MAR-TRE-04c86cea-98
0.275
MAR-TRE-e86a56b5-72
0.273
MAR-TRE-04c86cea-37
0.266
MAR-TRE-b77b7921-64
0.266
MAR-TRE-b77b7921-94
0.266
MAR-TRE-a3327163-47
0.264
MAR-TRE-b77b7921-56
0.262
MAR-TRE-f6f5f473-13
0.260
MAR-TRE-d0525fbf-19
0.257
MAR-TRE-e86a56b5-44
0.255
MAR-TRE-b77b7921-37
0.255
JOH-IMS-0f19a540-7
0.254
MAR-TRE-e86a56b5-54
0.254
JOH-IMS-7e73aedd-1
0.254
JON-UNI-93996c9d-3
0.254
MAR-TRE-f6f5f473-32
0.253
MAR-TRE-04c86cea-61
0.250
MAR-TRE-b77b7921-14
0.246
JON-UNI-93996c9d-5
0.246
MAR-TRE-04c86cea-28
0.244
MAR-SOS-82e3a7c7-8
0.243
MAR-SOS-c7881798-5
0.243
MAR-TRE-8190bb11-17
0.241
CHR-UNL-7577488f-1
0.240
MAK-UNK-7c9d1431-14
0.240
MAR-TRE-b77b7921-79
0.240
NJA-MAN-b9fb953f-2
0.237
MAR-SOS-82e3a7c7-7
0.235
MAR-SOS-c7881798-8
0.235
MAR-TRE-b77b7921-38
0.234
MAR-TRE-3e4e6814-38
0.234
MAR-TRE-e86a56b5-4
0.234
MAR-TRE-c8530538-79
0.232
JOH-UNI-e19b918c-3
0.231
MAR-TRE-b77b7921-12
0.231
SAD-SAT-2ceae68f-8
0.230
MAT-POS-b5746674-52
0.230
JOH-IMS-0f19a540-10
0.224
ALP-POS-e980f4ea-2
0.223
MAR-TRE-74c6519b-22
0.222
MAR-TRE-e86a56b5-96
0.222
LON-WEI-ff7b210a-1
0.222
MAR-TRE-36bf7dba-42
0.222
JOH-UNI-e19b918c-8
0.220
ALP-POS-ced8ea4d-2
0.219
MAT-POS-b5746674-30
0.218
ARI-TAT-5792557e-26
0.217
JOH-UNI-e19b918c-11
0.216
MAR-TRE-a9136c7b-62
0.216
MAR-TRE-e86a56b5-95
0.216
MAR-TRE-dab8f6ea-22
0.216
JOH-IMS-0f19a540-8
0.215
JOH-IMS-0f19a540-12
0.215
BRU-UNI-248b30bc-44
0.215
JOH-UNI-e19b918c-9
0.215
JON-UIO-066ce08b-3
0.215
ANT-DIA-045cfdc4-4
0.215
KOV-VNK-5e1a909f-6
0.214
ERI-UCB-fbdd3ea1-25
0.214
MAT-POS-5369c344-5
0.214
ARI-TAT-5792557e-16
0.214
JON-UNI-93996c9d-7
0.214
MAR-TRE-dab8f6ea-6
0.214
ALP-POS-ced8ea4d-33
0.213
MAR-TRE-f6f5f473-72
0.213
ROD-LAS-d5538ff9-6
0.213
JAR-KUA-8c13982c-12
0.213
DAN-MCD-8aee1169-1
0.212
DAN-MCD-52f1549c-1
0.212