Molecular Properties | |
SMILES: | O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1 |
MW: | 311.429 |
Fraction sp3: | 0.58 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 54.02 |
cLogP: | 2.9736 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
WAR-XCH-e55cba98-10
0.849
CHR-SOS-54d5cf3e-3
0.849
CHR-SOS-54d5cf3e-2
0.671
CHR-SOS-54d5cf3e-4
0.654
CHR-SOS-b301fc01-2
0.582
CHR-SOS-b301fc01-3
0.575
CHR-SOS-54d5cf3e-7
0.566
CHR-SOS-54d5cf3e-8
0.565
CHR-SOS-b301fc01-5
0.561
CHR-SOS-54d5cf3e-6
0.553
CHR-SOS-b301fc01-6
0.548
CHR-SOS-b301fc01-1
0.548
CHR-SOS-b301fc01-7
0.541
CHR-SOS-b301fc01-4
0.529
CHR-SOS-54d5cf3e-5
0.517
MED-UNK-e6e8ef8a-6
0.507
CHR-SOS-f7373dd1-1
0.463
MAR-TRE-7f7bb9f0-46
0.457
CHR-SOS-f7373dd1-2
0.444
CHR-SOS-59746812-5
0.440
CHR-SOS-f7373dd1-4
0.439
MAR-TRE-04c86cea-81
0.435
CHR-SOS-59746812-6
0.434
CHR-SOS-70e4c98a-1
0.430
PET-SGC-d0156db4-2
0.420
CHR-SOS-f7373dd1-5
0.420
MAR-TRE-3e4e6814-67
0.419
CHR-SOS-59746812-1
0.412
MAR-TRE-2fd8122f-32
0.411
CHR-SOS-70e4c98a-3
0.407
CHR-SOS-59746812-2
0.405
MAR-TRE-f6f5f473-52
0.404
MAR-TRE-3e4e6814-59
0.404
CHR-SOS-f7373dd1-3
0.404
MAR-TRE-3e4e6814-62
0.402
AAR-POS-d2a4d1df-13
0.400
ALE-HEI-f28a35b5-9
0.400
FRA-FAC-9ed5a63a-1
0.400
CHR-SOS-70e4c98a-8
0.400
MAR-TRE-b77b7921-74
0.398
MAR-TRE-b77b7921-77
0.394
CHR-SOS-70e4c98a-2
0.394
CHR-SOS-70e4c98a-6
0.393
CHR-SOS-70e4c98a-5
0.391
CHR-SOS-59746812-4
0.391
MAR-TRE-74c6519b-17
0.389
MAR-TRE-7f7bb9f0-8
0.387
MAR-TRE-b77b7921-91
0.386
CHR-SOS-f7373dd1-6
0.382
MAR-TRE-67513f76-81
0.380
MED-UNK-e6e8ef8a-5
0.378
CHR-SOS-70e4c98a-12
0.378
MAR-TRE-9c797165-47
0.376
WAR-XCH-e55cba98-13
0.376
MAK-UNK-b2c98f02-6
0.375
CHR-SOS-e960e883-1
0.375
JOH-IMS-62aeb97d-5
0.370
MAK-UNK-ca11b4f7-1
0.370
MAR-TRE-b77b7921-53
0.370
KEI-TRE-d5e2018a-77
0.370
MAR-TRE-f6f5f473-36
0.368
MAR-TRE-04c86cea-86
0.368
CHR-SOS-59746812-3
0.366
MED-UNK-e6e8ef8a-4
0.365
MAR-TRE-7f7bb9f0-97
0.363
MAR-TRE-b77b7921-52
0.362
MED-UNK-e6e8ef8a-7
0.361
PET-SGC-1fc12be1-1
0.360
MAR-TRE-7f7bb9f0-30
0.360
CHA-KIN-ceadbd93-5
0.360
ALE-HEI-f28a35b5-14
0.359
MAR-TRE-b77b7921-97
0.359
CHR-SOS-70e4c98a-11
0.359
MAR-TRE-7f7bb9f0-68
0.359
FRA-FAC-9ed5a63a-2
0.357
MED-UNK-e6e8ef8a-3
0.357
MED-UNK-e6e8ef8a-2
0.357
CHR-SOS-70e4c98a-4
0.357
ANN-UNI-26382800-5
0.356
CHR-SOS-e960e883-2
0.354
MAR-TRE-74c6519b-81
0.351
MAR-TRE-7f7bb9f0-12
0.351
MAR-TRE-04c86cea-95
0.351
CHR-SOS-70e4c98a-9
0.351
SAD-SAT-24589cd1-4
0.350
MAK-UNK-c749d764-17
0.349
MAK-UNK-c749d764-13
0.348
MAR-TRE-9c797165-38
0.347
CHR-SOS-e960e883-3
0.347
MAR-TRE-7f7bb9f0-38
0.347
MAR-TRE-04c86cea-53
0.347
MAR-TRE-2fd8122f-27
0.346
MAR-TRE-74c6519b-91
0.344
NAU-LAT-64f4b287-10
0.344
MAR-TRE-9c797165-48
0.344
MAR-TRE-3e4e6814-49
0.344
MAR-TRE-b77b7921-80
0.344
CHR-SOS-70e4c98a-7
0.344
SAD-SAT-cefd50cc-6
0.344
MAK-UNK-a7b37c5e-5
0.341