Molecular Properties | |
SMILES: | O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1 |
MW: | 320.396 |
Fraction sp3: | 0.37 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 67.77 |
cLogP: | 3.2024 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
CHR-SOS-b301fc01-2
0.806
CHR-SOS-b301fc01-3
0.743
CHR-SOS-b301fc01-6
0.658
CHR-SOS-b301fc01-1
0.636
CHR-SOS-54d5cf3e-7
0.636
CHR-SOS-b301fc01-7
0.628
CHR-SOS-54d5cf3e-6
0.620
CHR-SOS-b301fc01-4
0.613
CHR-SOS-54d5cf3e-8
0.613
CHR-SOS-54d5cf3e-5
0.598
CHR-SOS-54d5cf3e-1
0.561
CHR-SOS-54d5cf3e-2
0.561
CHR-SOS-54d5cf3e-4
0.548
CHR-SOS-54d5cf3e-3
0.541
WAR-XCH-e55cba98-10
0.541
MED-UNK-e6e8ef8a-6
0.493
CHR-SOS-59746812-5
0.481
CHR-SOS-59746812-6
0.474
CHR-SOS-f7373dd1-2
0.468
MAR-TRE-2fd8122f-32
0.464
MAR-TRE-f6f5f473-52
0.458
CHR-SOS-59746812-1
0.450
CHR-SOS-f7373dd1-1
0.450
CHR-SOS-59746812-2
0.443
CHR-SOS-f7373dd1-5
0.442
PET-SGC-d0156db4-2
0.440
CHR-SOS-70e4c98a-1
0.434
CHR-SOS-59746812-4
0.425
CHR-SOS-f7373dd1-4
0.425
MAR-TRE-7f7bb9f0-46
0.425
CHR-SOS-f7373dd1-3
0.424
MAR-TRE-04c86cea-81
0.422
WAR-XCH-e55cba98-13
0.421
CHR-SOS-70e4c98a-3
0.410
MAR-TRE-67513f76-81
0.403
CHR-SOS-70e4c98a-8
0.402
MAR-TRE-04c86cea-86
0.402
CHR-SOS-f7373dd1-6
0.400
CHR-SOS-59746812-3
0.398
CHR-SOS-70e4c98a-2
0.396
CHR-SOS-70e4c98a-6
0.395
CHR-SOS-e960e883-1
0.391
MAK-UNK-ca11b4f7-1
0.391
MAK-UNK-b2c98f02-6
0.391
JOH-IMS-62aeb97d-5
0.391
ANN-UNI-26382800-5
0.390
MAR-TRE-b77b7921-91
0.388
ALE-HEI-f28a35b5-9
0.385
AAR-POS-d2a4d1df-13
0.385
FRA-FAC-9ed5a63a-1
0.385
CHR-SOS-70e4c98a-12
0.379
ALE-HEI-f28a35b5-14
0.378
PET-SGC-1fc12be1-1
0.378
CHR-SOS-70e4c98a-5
0.378
MAR-TRE-b77b7921-52
0.378
CHR-SOS-e960e883-2
0.370
MED-UNK-e6e8ef8a-4
0.366
CHR-SOS-e960e883-3
0.363
MED-UNK-e6e8ef8a-5
0.362
EDG-MED-0da5ad92-2
0.362
CHR-SOS-70e4c98a-11
0.360
MAK-UNK-a7b37c5e-5
0.359
FRA-FAC-9ed5a63a-2
0.358
MED-UNK-e6e8ef8a-2
0.358
CHR-SOS-70e4c98a-4
0.358
MAR-TRE-b77b7921-53
0.356
KEI-TRE-d5e2018a-77
0.356
SAN-PRS-52b81272-2
0.355
DAR-DIA-842b4336-10
0.354
MAK-UNK-c749d764-27
0.354
CHA-MCP-85291e1d-2
0.353
CHR-SOS-70e4c98a-9
0.351
SAD-SAT-24589cd1-4
0.351
MAK-UNK-c749d764-17
0.350
MAK-UNK-a7b37c5e-4
0.346
DAR-DIA-842b4336-11
0.346
MAR-TRE-2fd8122f-57
0.345
NAU-LAT-64f4b287-10
0.345
MAR-TRE-2fd8122f-99
0.345
CHA-KIN-ceadbd93-5
0.345
MAR-TRE-b77b7921-80
0.344
MAR-TRE-74c6519b-17
0.344
CHR-SOS-70e4c98a-7
0.344
MAR-TRE-7f7bb9f0-8
0.344
AUS-ARG-7cfdce8f-11
0.342
MED-UNK-e6e8ef8a-3
0.341
DAR-DIA-23aa0b97-17
0.341
MAR-TRE-67513f76-92
0.341
BAR-COM-21d20d65-7
0.340
MAR-TRE-7f7bb9f0-74
0.337
MAR-TRE-2fd8122f-98
0.337
MAR-TRE-9c797165-57
0.337
MAK-UNK-a7b37c5e-1
0.333
JOH-IMS-62aeb97d-1
0.333
DAR-DIA-23aa0b97-16
0.333
DAR-DIA-842b4336-14
0.333
MAK-UNK-c749d764-13
0.333
MAR-TRE-7f7bb9f0-56
0.333
MAR-TRE-2fd8122f-39
0.333
MAR-TRE-7f7bb9f0-38
0.333