Molecular Properties | |
SMILES: | O=C(N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]12)c1ccccc1 |
MW: | 402.17 |
Fraction sp3: | 0.26 |
HBA: | 3 |
HBD: | 3 |
Rotatable Bonds: | 4 |
TPSA: | 94.3 |
cLogP: | 1.61 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4749466582 |
AAR-POS-d2a4d1df-1
RED-RED-10c9212c-42
0.346
CUN-WAB-25b584ee-2
0.340
IAN-BAS-8ad3d156-1
0.331
MAR-UCB-195bc32d-22
0.330
FEL-WAB-fb168420-2
0.327
RED-RED-10c9212c-33
0.321
GIA-UNK-d2defdc3-4
0.317
MAT-POS-162a9720-8
0.309
GIA-UNK-d2defdc3-2
0.309
SAN-PRS-3c4a6997-2
0.305
MAR-TRE-f5c2d31c-47
0.301
MAR-UCB-195bc32d-9
0.300
MAK-UNK-3f402c2b-18
0.300
AAR-UNI-c25c2f1e-73
0.297
NIC-BIO-3276ca7f-2
0.296
MAR-TRE-85681e92-53
0.294
FEL-WAB-fb168420-3
0.293
AAR-UNI-c25c2f1e-29
0.291
SUN-WAB-e274cdaf-1
0.291
AAR-POS-fca48359-10
0.290
FAR-UNI-736b943a-8
0.290
MAR-TRE-4f781e27-6
0.288
MAT-POS-ea426761-94
0.288
MAR-TRE-fd17a9b8-18
0.288
AAR-UNI-c25c2f1e-34
0.288
MAR-TRE-f6f5f473-6
0.288
NIC-BIO-3276ca7f-7
0.287
ANT-OPE-ab37bd51-2
0.286
ALP-POS-8ed8d9ec-6
0.283
ALP-POS-a3de0cb1-15
0.283
SIM-SYN-7db9eb24-1
0.282
MAR-TRE-fd17a9b8-35
0.282
CUN-WAB-25b584ee-1
0.282
MAR-TRE-4f781e27-69
0.279
MAR-TRE-4f39ef4a-9
0.277
MAR-UCB-195bc32d-18
0.277
MAR-TRE-85681e92-68
0.275
MAR-TRE-4f39ef4a-5
0.273
YIA-UNI-71f25a82-2
0.272
MAR-TRE-85681e92-69
0.272
MAR-TRE-fd17a9b8-25
0.271
GIA-UNK-d2defdc3-5
0.271
MAR-TRE-fd17a9b8-29
0.270
MAR-TRE-fd17a9b8-10
0.270
JOH-MSK-a63bdd1d-10
0.269
MAR-TRE-85681e92-33
0.269
NIM-UNI-310206f0-31
0.268
AAR-POS-0daf6b7e-5
0.265
AAR-UNI-c25c2f1e-26
0.262
LON-WEI-4d77710c-20
0.262
LON-WEI-5e7d1b3e-20
0.262
ALP-POS-8ed8d9ec-2
0.261
YIA-UNI-71f25a82-1
0.260
AAR-UNI-c25c2f1e-72
0.258
RED-RED-10c9212c-9
0.252
MAR-TRE-74c6519b-79
0.250
SAL-INS-68b48d12-9
0.250
MAR-TRE-b77b7921-67
0.250
BRU-UNI-248b30bc-8
0.248
SAL-INS-68b48d12-5
0.248
SAL-INS-68b48d12-6
0.248
NIM-UNI-310206f0-49
0.248
MAT-UCB-70f7c0f7-3
0.248
ADA-UCB-b1b30a00-2
0.248
MAT-UCB-70f7c0f7-4
0.248
SAL-INS-68b48d12-10
0.244
MAR-TRE-9d18ae8c-91
0.243
BRU-UNI-248b30bc-54
0.243
NIC-UNI-f08e2453-1
0.242
SIM-SYN-7db9eb24-2
0.241
WIL-UNI-1faa9b10-29
0.241
BRU-UNI-248b30bc-19
0.241
MAR-TRE-36bf7dba-27
0.240
MAR-TRE-36bf7dba-21
0.238
TOM-OIS-cbf37265-1
0.238
MAR-TRE-36bf7dba-26
0.236
GAB-REV-df64cf17-18
0.235
ZAC-WAB-b0242612-1
0.235
SHA-THE-408e7524-15
0.234
ANT-OPE-ab37bd51-1
0.234
WAL-WAB-c1441da0-2
0.234
MAR-TRE-e86a56b5-57
0.231
MAR-TRE-c8530538-13
0.230
MAR-TRE-4f781e27-96
0.229
RED-RED-10c9212c-54
0.229
TAM-UNI-c140e31a-16
0.229
DRA-CSI-47e38074-10
0.229
MAK-UNK-10572812-4
0.226
SAL-INS-68b48d12-7
0.226
JUR-SOU-0920801e-6
0.225
NJA-MAN-b9fb953f-5
0.225
MAT-POS-3b92565d-6
0.222
SAL-INS-68b48d12-8
0.222
MAK-UNK-10799360-2
0.222
CAR-INS-33b3c115-3
0.222
STE-KUL-2e0d2e88-1
0.219
NAU-LAT-81109c57-4
0.218
JIN-POS-6dc588a4-5
0.218
BEN-DND-7e92b6ca-6
0.218
AAR-UNI-c25c2f1e-41
0.217