Molecular Properties | |
SMILES: | COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1 |
MW: | 509.528 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 67.6 |
cLogP: | 6.37290000000001 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
DRA-CSI-0a78d9ba-2
0.796
DRA-CSI-0a78d9ba-1
0.785
DRA-CSI-0a78d9ba-3
0.771
DRA-CSI-7ec17797-2
0.735
DRA-CSI-3ab97369-2
0.656
DRA-CSI-7ec17797-1
0.618
DRA-CSI-7ec17797-12
0.613
DRA-CSI-7ec17797-19
0.606
DRA-CSI-3ab97369-1
0.606
DRA-CSI-0a78d9ba-6
0.598
DRA-CSI-0a78d9ba-9
0.593
DRA-CSI-7ec17797-14
0.583
DRA-CSI-7ec17797-13
0.583
DRA-CSI-3ab97369-3
0.583
DRA-CSI-0a78d9ba-5
0.569
DRA-CSI-0a78d9ba-7
0.562
DRA-CSI-0a78d9ba-8
0.558
DRA-CSI-7ec17797-15
0.553
DRA-CSI-0a78d9ba-10
0.526
DRA-CSI-0a78d9ba-11
0.483
DRA-CSI-0a78d9ba-12
0.479
DRA-CSI-3ab97369-4
0.451
DRA-CSI-3ab97369-6
0.450
DRA-CSI-7ec17797-17
0.445
DRA-CSI-3ab97369-7
0.442
DRA-CSI-7ec17797-16
0.435
DRA-CSI-3ab97369-5
0.427
DRA-CSI-3ab97369-9
0.404
DRA-CSI-3ab97369-11
0.395
DRA-CSI-3ab97369-8
0.386
DRA-CSI-0a78d9ba-16
0.366
DRA-CSI-0a78d9ba-15
0.357
DRA-CSI-3ab97369-10
0.353
DRA-CSI-3ab97369-12
0.344
DRA-CSI-0a78d9ba-13
0.339
JAR-KUA-8c13982c-8
0.314
SAD-SAT-7d5528d9-7
0.299
DRA-CSI-7ec17797-6
0.280
MAR-TRE-2fd8122f-64
0.280
MAR-TRE-fd17a9b8-36
0.279
JAG-SYN-9c2cd0bd-9
0.275
LON-WEI-120e5cf5-19
0.273
RAL-MED-9a5eb9cb-18
0.272
AAR-POS-5507155c-2
0.270
LON-WEI-120e5cf5-17
0.270
LON-WEI-120e5cf5-1
0.270
AAR-POS-f650c5f2-4
0.270
LON-WEI-120e5cf5-3
0.266
MAR-TRE-a9136c7b-89
0.265
RAL-MED-9a5eb9cb-13
0.265
MAR-TRE-7f7bb9f0-26
0.265
RAL-MED-9a5eb9cb-1
0.264
RAL-MED-9a5eb9cb-17
0.262
JAG-SYN-9c2cd0bd-14
0.262
LON-WEI-120e5cf5-2
0.261
LYN-UNI-b265e4fd-6
0.257
RAL-MED-9a5eb9cb-16
0.256
LYN-UNI-7bb260d6-1
0.255
LYN-UNI-c2dd631d-7
0.255
LON-WEI-b8d98729-27
0.252
DAN-MCD-0c04f563-1
0.250
RAL-MED-9a5eb9cb-5
0.248
RAL-MED-9a5eb9cb-4
0.248
BEN-DND-031a96cc-1
0.248
MED-COV-4280ac29-17
0.246
RAL-MED-9a5eb9cb-2
0.246
MAK-UNK-acefcb18-20
0.246
MAR-TRE-a3327163-71
0.246
BEN-DND-031a96cc-5
0.245
LON-WEI-120e5cf5-20
0.245
MAK-UNK-acefcb18-29
0.245
MAK-UNK-c97f7c8f-2
0.243
SER-UNI-400afb01-2
0.243
JOH-UNI-114aab7b-1
0.243
BRU-UNI-248b30bc-40
0.243
LON-WEI-120e5cf5-6
0.242
RAL-MED-9a5eb9cb-3
0.242
MAR-TRE-a3327163-95
0.241
LON-WEI-120e5cf5-10
0.241
WIL-UNI-2a57d06c-40
0.240
GIA-UNK-5ec6c2b8-3
0.240
MAR-TRE-fd17a9b8-44
0.240
SAD-SAT-29425be4-4
0.240
JOH-UNI-bfb4c0fd-1
0.239
MAK-UNK-acefcb18-27
0.238
SAD-SAT-7d5528d9-6
0.238
BRU-UNI-248b30bc-29
0.237
MAR-TRE-7f7bb9f0-21
0.237
NIM-UNI-13494739-11
0.237
UNK-UNK-2ede4078-100
0.236
ARI-TAT-26e9d03d-2
0.236
GIA-UNK-595fac82-5
0.236
LON-WEI-120e5cf5-15
0.236
MAR-TRE-6a44bbf2-86
0.236
BEN-DND-031a96cc-2
0.235
MAR-TRE-2fd8122f-42
0.235
MAK-UNK-a7992eb3-1
0.235
DRA-CSI-47e38074-6
0.235
MAR-TRE-a3327163-100
0.234
LON-WEI-120e5cf5-11
0.234