Molecular Properties | |
SMILES: | O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1 |
MW: | 402.542 |
Fraction sp3: | 0.48 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 66.91 |
cLogP: | 4.4622 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Long aliphatic chain
CHR-SOS-b301fc01-1
0.612
CHR-SOS-b301fc01-7
0.453
CHR-SOS-54d5cf3e-5
0.449
MED-UNK-e6e8ef8a-6
0.446
CHR-SOS-b301fc01-3
0.446
CHR-SOS-54d5cf3e-8
0.443
CHR-SOS-f7373dd1-1
0.443
CHR-SOS-b301fc01-6
0.442
CHR-SOS-b301fc01-2
0.435
CHR-SOS-54d5cf3e-6
0.433
WAR-XCH-e55cba98-1
0.432
CHR-SOS-b301fc01-4
0.429
CHR-SOS-54d5cf3e-7
0.427
CHR-SOS-f7373dd1-2
0.425
CHR-SOS-59746812-5
0.422
CHR-SOS-b301fc01-5
0.421
CHR-SOS-f7373dd1-4
0.420
CHR-SOS-f7373dd1-3
0.419
CHR-SOS-6c45c019-1
0.414
MAR-TRE-2fd8122f-32
0.411
CHR-SOS-6c45c019-4
0.408
MAR-TRE-7f7bb9f0-46
0.404
CHR-SOS-f7373dd1-5
0.402
CHR-SOS-6c45c019-7
0.402
CHR-SOS-59746812-6
0.400
CHR-SOS-70e4c98a-1
0.398
CHR-SOS-f7373dd1-6
0.398
CHR-SOS-59746812-1
0.396
CHR-SOS-59746812-4
0.392
CHR-SOS-54d5cf3e-2
0.390
CHR-SOS-70e4c98a-8
0.385
CHR-SOS-54d5cf3e-4
0.382
CHR-SOS-70e4c98a-3
0.376
CHR-SOS-54d5cf3e-1
0.376
CHR-SOS-e960e883-1
0.376
MAR-TRE-f6f5f473-52
0.375
PET-SGC-d0156db4-2
0.375
CHR-SOS-59746812-2
0.374
MAR-TRE-04c86cea-81
0.372
CHR-SOS-6c45c019-10
0.367
WAR-XCH-b0339bbe-13
0.367
CHR-SOS-59746812-3
0.367
WAR-XCH-e55cba98-10
0.365
CHR-SOS-54d5cf3e-3
0.365
CHR-SOS-e960e883-3
0.364
MAR-TRE-67513f76-81
0.364
MAK-UNK-b2c98f02-6
0.363
CHR-SOS-70e4c98a-6
0.363
PET-SGC-1fc12be1-1
0.363
WAR-XCH-b0339bbe-17
0.361
CHR-SOS-e960e883-2
0.356
MAR-TRE-04c86cea-86
0.355
MAK-UNK-ca11b4f7-1
0.354
CHR-SOS-70e4c98a-2
0.353
CHR-SOS-70e4c98a-12
0.352
AAR-POS-d2a4d1df-13
0.352
FRA-FAC-9ed5a63a-1
0.352
ALE-HEI-f28a35b5-9
0.352
WAR-XCH-bdd24732-45
0.349
WAR-XCH-bdd24732-43
0.346
ANN-UNI-26382800-5
0.344
WAR-XCH-b0339bbe-16
0.343
MAT-POS-02ae579f-2
0.343
SAN-PRS-52b81272-2
0.341
MAT-POS-13203bf4-1
0.340
CHR-SOS-70e4c98a-9
0.340
JOH-IMS-62aeb97d-5
0.338
MED-UNK-e6e8ef8a-4
0.337
MAR-TRE-b77b7921-52
0.337
CHR-SOS-70e4c98a-5
0.337
MAK-UNK-a7b37c5e-4
0.333
MED-UNK-e6e8ef8a-5
0.333
CHR-SOS-70e4c98a-4
0.333
WAR-XCH-79d12f6e-15
0.333
MAR-TRE-2fd8122f-57
0.333
MAR-TRE-b77b7921-91
0.330
MAK-UNK-a7b37c5e-5
0.330
ALE-HEI-f28a35b5-14
0.329
DAR-DIA-842b4336-10
0.326
MAR-TRE-9c797165-52
0.323
DAR-DIA-842b4336-14
0.323
JOH-IMS-62aeb97d-1
0.322
CHR-SOS-70e4c98a-7
0.320
CHR-SOS-70e4c98a-11
0.320
NAU-LAT-445f63e5-6
0.320
EDG-MED-0da5ad92-2
0.319
WAR-XCH-bdd24732-42
0.318
WAR-XCH-bdd24732-44
0.318
DAR-DIA-23aa0b97-17
0.316
MED-UNK-e6e8ef8a-2
0.315
DAR-DIA-842b4336-16
0.315
MED-UNK-e6e8ef8a-3
0.315
FRA-FAC-9ed5a63a-2
0.315
AUS-ARG-7cfdce8f-11
0.315
WAR-XCH-e55cba98-4
0.314
MAR-TRE-04c86cea-76
0.314
MAR-TRE-7f7bb9f0-81
0.314
MAR-TRE-3e4e6814-50
0.312
WAR-XCH-bdd24732-21
0.312
MAK-UNK-c749d764-27
0.312