Molecular Properties | |
SMILES: | CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1 |
MW: | 301.39 |
Fraction sp3: | 0.53 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 67.01 |
cLogP: | 2.2106 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
ROM-UNK-ef52a3c9-4
0.542
MAR-TRE-4f781e27-81
0.363
MAR-TRE-3159af1a-1
0.330
MAR-TRE-3159af1a-75
0.306
NIC-UNI-f08e2453-2
0.306
MAR-TRE-3159af1a-21
0.300
PHI-UNK-c3ab17cb-1
0.298
MAR-TRE-3159af1a-84
0.291
MAR-TRE-67513f76-75
0.291
MAK-UNK-be5ffcbc-4
0.290
MAK-UNK-be5ffcbc-7
0.284
MAR-TRE-3159af1a-99
0.282
MAR-TRE-fd17a9b8-36
0.280
MAR-TRE-3159af1a-44
0.277
MAR-TRE-3159af1a-24
0.277
PHI-UNK-c3ab17cb-2
0.276
MAR-TRE-3159af1a-70
0.275
ZAC-WAB-86e8bacf-1
0.273
NIC-UNI-f08e2453-1
0.270
MAK-UNK-10572812-6
0.270
MAK-UNK-10572812-7
0.270
NAU-LAT-81109c57-4
0.269
ORN-MSD-5b974918-1
0.269
NAU-LAT-81109c57-2
0.265
MAK-UNK-10572812-16
0.262
AAR-UNI-c25c2f1e-96
0.260
ZAC-WAB-2baeb60f-1
0.259
ZAC-WAB-d55a3c2e-1
0.259
NIC-BIO-25446079-2
0.258
NAU-LAT-81109c57-7
0.257
MAK-UNK-f2409524-9
0.256
MAR-TRE-3159af1a-66
0.255
MAR-UCB-195bc32d-16
0.253
JOH-MSK-a63bdd1d-4
0.253
NIC-BIO-25446079-4
0.253
MAK-UNK-be5ffcbc-5
0.252
MAK-UNK-10572812-13
0.252
MAR-TRE-dab8f6ea-45
0.250
SAM-UNK-903735bd-1
0.250
TRY-UNI-1fd04853-5
0.250
SAN-PRS-3c4a6997-1
0.250
NIC-BIO-25446079-3
0.250
MAR-TRE-fd17a9b8-25
0.248
MAR-TRE-3159af1a-97
0.248
MAR-TRE-3159af1a-40
0.248
MAR-TRE-3159af1a-37
0.248
MAR-TRE-3159af1a-90
0.248
ROB-UNI-b2e39629-6
0.247
MAK-UNK-10572812-12
0.246
JOK-SYG-b9f02a42-1
0.245
NAU-LAT-81109c57-5
0.245
NIC-BIO-25446079-1
0.245
MAK-UNK-be5ffcbc-9
0.245
MAR-UCB-195bc32d-21
0.245
ALE-ACE-2610ee4d-1
0.245
JOH-MSK-35a8745a-1
0.245
MAK-UNK-be5ffcbc-3
0.243
MAR-TRE-3159af1a-76
0.243
JOH-MSK-a63bdd1d-1
0.242
MAK-UNK-10572812-8
0.242
NIC-BIO-f814dd3d-1
0.241
MAR-TRE-be9ff7d2-73
0.240
MAR-TRE-3159af1a-33
0.240
JOH-MSK-a63bdd1d-2
0.240
WIL-LEE-364b6ea8-13
0.240
MAK-UNK-10572812-9
0.240
MAK-UNK-c97f7c8f-2
0.240
JOH-MEM-5e386bbd-8
0.240
JOK-SYG-b9f02a42-3
0.239
NIC-BIO-3276ca7f-4
0.238
TRY-UNI-1fd04853-11
0.238
TAM-UNI-c140e31a-22
0.237
MAK-UNK-b1917cc8-5
0.237
AAR-POS-d2a4d1df-2
0.237
NIC-BIO-3276ca7f-6
0.236
JOK-SYG-b7365cd7-1
0.235
MAR-TRE-67513f76-89
0.235
TRY-UNI-1fd04853-9
0.235
SHR-UNK-cde60afe-1
0.235
AAR-POS-d2a4d1df-20
0.235
IND-SYN-3aa4e743-1
0.235
TRY-UNI-1fd04853-7
0.235
IND-SYN-6c8299e8-5
0.235
NIR-THE-0d6461ce-3
0.234
MAR-TRE-3159af1a-61
0.234
FRA-LAB-04e32718-1
0.234
SAN-PRS-3c4a6997-2
0.233
NIC-BIO-29f4a211-1
0.233
MAR-TRE-4f781e27-67
0.233
SAD-SAT-f25ee457-5
0.233
TAM-UNI-c140e31a-2
0.231
NIC-UNI-0cb6411b-1
0.231
GAB-REV-4a4e2ff3-8
0.231
NIC-BIO-ec630548-3
0.231
MAK-UNK-be5ffcbc-2
0.231
TRY-UNI-1fd04853-6
0.231
TRY-UNI-1fd04853-12
0.231
GAB-REV-4a4e2ff3-2
0.231
MAR-TRE-e82e6c98-51
0.231
MAR-TRE-3e4e6814-51
0.231