Molecular Properties | |
SMILES: | COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O |
MW: | 230.267 |
Fraction sp3: | 0.31 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 1 |
TPSA: | 45.33 |
cLogP: | 2.0855 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-2
JOH-MEM-5e386bbd-5
0.544
JOH-MEM-5e386bbd-6
0.538
JOH-MSK-a63bdd1d-8
0.455
MAR-UCB-195bc32d-20
0.378
MAT-POS-b5746674-65
0.378
MAT-POS-b5746674-64
0.337
MAR-UCB-195bc32d-21
0.312
ALE-ACE-2610ee4d-1
0.312
JOH-MSK-35a8745a-1
0.312
MAR-TRE-be9ff7d2-7
0.292
MAR-UNI-9ca61fdc-1
0.278
MAT-POS-b5746674-66
0.278
JOH-MSK-ec639444-3
0.276
MAK-UNK-7a704a63-21
0.273
MAK-UNK-c8c8f7e2-37
0.273
MAK-UNK-7a704a63-23
0.273
MAR-TRE-be9ff7d2-73
0.270
DAR-DIA-eace69ff-35
0.264
MAR-TRE-85681e92-12
0.261
JOH-MSK-a63bdd1d-7
0.260
MAR-TRE-4f39ef4a-34
0.258
MAR-TRE-c317dd82-38
0.258
MAT-POS-4e253971-3
0.256
MAR-TRE-92684b97-73
0.256
MAR-TRE-85681e92-20
0.256
MAR-UCB-195bc32d-15
0.253
MAK-UNK-7a704a63-22
0.253
MAR-TRE-fd17a9b8-97
0.253
MAR-UCB-195bc32d-23
0.250
BEN-DND-7e92b6ca-11
0.250
MAT-POS-b5746674-56
0.250
KRI-MAR-d2e3ef86-13
0.250
MAR-TRE-d3c2bf0e-32
0.247
MAT-POS-0c8fa4a7-2
0.244
JON-UNI-bb9dc649-20
0.244
AMD-UAU-3d234461-1
0.244
MAR-TRE-c317dd82-44
0.241
JON-UNI-bb9dc649-11
0.241
MAK-UNK-7a704a63-24
0.237
EDJ-MED-c8e7a002-2
0.236
MAR-TRE-fd17a9b8-32
0.235
JON-UNI-bb9dc649-6
0.235
LYN-UNI-c2dd631d-10
0.234
LYN-UNI-7bb260d6-12
0.234
MAR-TRE-7f7bb9f0-21
0.233
EVA-UNK-a6bd3264-1
0.233
JON-UNI-bb9dc649-13
0.232
MAR-TRE-b77b7921-72
0.232
MAR-UCB-f313ec4d-5
0.232
BEN-DND-7e92b6ca-12
0.232
MAR-TRE-fd17a9b8-73
0.230
JOH-MEM-5e386bbd-1
0.229
JOH-MEM-5e386bbd-2
0.229
DAV-IMP-59dd6621-22
0.229
MAK-UNK-9159f8ed-3
0.228
AUS-ARG-7cfdce8f-4
0.227
AAR-POS-0daf6b7e-18
0.227
MAR-TRE-a9136c7b-5
0.226
MAK-UNK-3f402c2b-27
0.225
DAN-RED-da448e80-14
0.224
MAR-TRE-6a44bbf2-82
0.224
MAR-TRE-8190bb11-77
0.224
ERI-UCB-a0b0dbcb-9
0.223
ERI-UCB-a0b0dbcb-1
0.222
ERI-UCB-a0b0dbcb-6
0.222
MAR-TRE-a9136c7b-69
0.222
LYN-UNI-0d9431a4-2
0.222
ANT-OPE-7824651a-1
0.221
MAK-UNK-6435e6c2-4
0.221
JOH-MEM-5e386bbd-3
0.220
ERI-UCB-a0b0dbcb-11
0.220
MAR-TRE-92684b97-92
0.220
MAR-UCB-195bc32d-11
0.220
MAR-TRE-e86a56b5-64
0.219
MAR-UCB-195bc32d-37
0.219
DAR-DIA-8e329c92-10
0.219
MAR-TRE-be9ff7d2-64
0.218
MAR-TRE-92684b97-14
0.218
MAT-POS-b5746674-47
0.218
MAK-UNK-c8c8f7e2-15
0.218
MAK-UNK-c8c8f7e2-10
0.218
MAK-UNK-c8c8f7e2-1
0.218
MAK-UNK-7a704a63-5
0.218
MAK-UNK-7a704a63-8
0.218
MAT-POS-590ac91e-65
0.218
MAR-TRE-2fd8122f-42
0.217
EDJ-MED-c8e7a002-3
0.217
MAT-POS-53907a1c-1
0.217
MAR-TRE-be9ff7d2-95
0.217
MAR-TRE-92684b97-4
0.217
MAT-POS-590ac91e-54
0.217
PET-UNK-fe31e24a-5
0.217
LYN-UNI-c2dd631d-4
0.217
MAR-TRE-e86a56b5-83
0.216
DAR-DIA-8e329c92-5
0.216
MAK-UNK-7a704a63-4
0.215
MAK-UNK-c8c8f7e2-9
0.215
EDJ-MED-00c1612e-1
0.215
PET-UNK-8df914d1-1
0.215
MAR-TRE-0fda4e82-74
0.214