Molecular Properties | |
SMILES: | COc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1 |
MW: | 301.434 |
Fraction sp3: | 0.56 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 31.5 |
cLogP: | 3.6185 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-2
DAR-DIA-eace69ff-30
0.662
DAR-DIA-eace69ff-31
0.636
DAR-DIA-eace69ff-22
0.627
DAR-DIA-eace69ff-25
0.627
DAR-DIA-eace69ff-23
0.618
DAR-DIA-eace69ff-35
0.352
DAR-DIA-eace69ff-29
0.346
DAR-DIA-eace69ff-27
0.337
DAR-DIA-eace69ff-18
0.337
DAR-DIA-eace69ff-24
0.318
DAR-DIA-eace69ff-34
0.316
DAR-DIA-eace69ff-28
0.313
DAR-DIA-eace69ff-32
0.309
DAR-DIA-eace69ff-33
0.301
MAK-UNK-be5ffcbc-6
0.275
DAR-DIA-eace69ff-12
0.274
DAR-DIA-eace69ff-26
0.262
DAR-DIA-fb20be43-14
0.260
MAR-UCB-195bc32d-23
0.250
MAK-UNK-10572812-12
0.237
TAM-UNI-c140e31a-16
0.235
JOH-MSK-a63bdd1d-7
0.228
BEN-VAN-d8fd1356-25
0.226
DAR-DIA-caba39e3-4
0.219
BEN-VAN-d8fd1356-27
0.216
MAR-TRE-3159af1a-33
0.215
SCO-VAN-260d9628-6
0.212
MAR-UCB-195bc32d-10
0.211
MAR-TRE-2fd8122f-42
0.206
MAR-TRE-3159af1a-37
0.200
ALP-POS-8ed8d9ec-2
0.200
DAR-DIA-fb20be43-7
0.200
JUL-TUD-06b2044f-114
0.200
NIC-BIO-96ee2ca4-1
0.200
GAB-REV-4a4e2ff3-6
0.200
ALP-POS-a3de0cb1-15
0.198
UNK-UNK-2ede4078-21
0.196
MAR-TRE-3159af1a-69
0.196
MAR-TRE-3159af1a-84
0.196
MAR-TRE-7f7bb9f0-21
0.196
DAR-DIA-03336633-12
0.194
MAR-TRE-d3c2bf0e-19
0.194
MAR-TRE-d3c2bf0e-32
0.194
NIC-BIO-25446079-2
0.194
TAM-UNI-c140e31a-4
0.193
AAR-UNI-c25c2f1e-13
0.191
DAR-DIA-eace69ff-19
0.191
ALE-ACE-2610ee4d-1
0.191
JOH-MSK-35a8745a-1
0.191
MAR-UCB-195bc32d-21
0.191
MAR-UNI-9ca61fdc-1
0.191
DAR-DIA-eace69ff-1
0.190
DUN-NEW-f8ce3686-11
0.190
NIC-BIO-25446079-4
0.189
TAM-UNI-c140e31a-17
0.189
TAM-UNI-c140e31a-18
0.189
JAN-GHE-6413aaf8-8
0.189
MAR-UCB-195bc32d-5
0.189
JAN-GHE-6413aaf8-10
0.188
NIC-BIO-ec630548-2
0.188
MAK-UNK-ec98eaf6-24
0.188
WAR-XCH-72a8c209-3
0.188
ASH-SAT-43770c7d-6
0.187
LON-WEI-120e5cf5-3
0.187
NAU-LAT-81109c57-4
0.186
MAR-TRE-3159af1a-93
0.186
LUI-IND-2c46affe-3
0.186
MAR-TRE-3159af1a-70
0.185
MAK-UNK-b1917cc8-5
0.185
BEN-VAN-d8fd1356-21
0.185
MAR-TRE-c317dd82-38
0.184
MAR-TRE-4f39ef4a-34
0.184
NIC-BIO-96ee2ca4-2
0.184
MAT-POS-162a9720-8
0.184
SAD-SAT-f25ee457-5
0.184
MAR-TRE-85681e92-12
0.184
BEN-VAN-d8fd1356-26
0.184
DAR-DIA-eace69ff-16
0.184
JAN-GHE-6413aaf8-9
0.184
ASH-UNK-40b46b30-18
0.183
KEI-TRE-d5e2018a-49
0.183
DAR-DIA-0cde14eb-16
0.183
PAT-UNK-b2d83456-4
0.182
NIC-UNI-f08e2453-2
0.182
MAR-TRE-be9ff7d2-95
0.182
MAK-UNK-be5ffcbc-2
0.182
DAR-DIA-eace69ff-5
0.181
AUS-ARG-7cfdce8f-4
0.181
MAR-UCB-195bc32d-19
0.181
JOH-MSK-a63bdd1d-9
0.181
TAM-UNI-c140e31a-8
0.180
MAR-TRE-85681e92-20
0.180
PAT-UNK-b2d83456-3
0.180
NIR-THE-0d6461ce-2
0.179
COM-UCB-1ef4e90e-19
0.179
BEN-VAN-d8fd1356-22
0.179
WIL-LEE-1f71e281-6
0.179
DRA-CSI-47e38074-8
0.179
NIC-BIO-29f4a211-2
0.178
SAM-UNK-903735bd-1
0.178