Molecular Properties | |
SMILES: | N#Cc1ccc(NCNCCOC2CNCC2NC(=O)Nc2cccnc2)nc1 |
MW: | 396.455 |
Fraction sp3: | 0.37 |
HBA: | 8 |
HBD: | 5 |
Rotatable Bonds: | 9 |
TPSA: | 136.02 |
cLogP: | 0.485980000000001 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
non_ring_CH2O_acetal
Aliphatic long chain
het-C-het not in ring
Methylendiamines (3)
acyclic N-C-N
Long aliphatic chain
Unbranched chain
geminal_amines
MAK-UNK-30aad1f1-7
0.429
MAK-UNK-30aad1f1-6
0.426
MAK-UNK-30aad1f1-1
0.426
MAK-UNK-30aad1f1-12
0.412
MAK-UNK-30aad1f1-8
0.410
MAK-UNK-30aad1f1-14
0.400
JOR-UNI-61e7b1d5-1
0.343
MAK-UNK-30aad1f1-4
0.342
JOH-UNK-14e6adc5-2
0.340
ANN-UNI-26382800-3
0.340
CHR-SOS-363cfb78-1
0.330
ANN-UNI-26382800-4
0.327
WAR-XCH-eb7b662f-1
0.327
DAR-DIA-23aa0b97-5
0.327
JOR-UNI-61e7b1d5-2
0.327
JOR-UNI-61e7b1d5-13
0.325
MAK-UNK-30aad1f1-3
0.324
DAR-DIA-842b4336-9
0.324
ALE-HEI-f28a35b5-8
0.323
WAR-XCH-6eb0722e-1
0.322
DAR-DIA-842b4336-6
0.320
JOR-UNI-61e7b1d5-21
0.320
SAD-SAT-135344c3-3
0.319
JOR-UNI-61e7b1d5-27
0.317
FRA-FAC-9ed5a63a-4
0.317
DAR-DIA-23aa0b97-17
0.314
MAK-UNK-30aad1f1-2
0.312
JOR-UNI-61e7b1d5-25
0.312
MAK-UNK-af83ef51-24
0.312
JOR-UNI-61e7b1d5-19
0.312
WAR-XCH-6eb0722e-3
0.311
JOR-UNI-61e7b1d5-6
0.310
JOR-UNI-61e7b1d5-8
0.308
JOR-UNI-61e7b1d5-12
0.308
SAD-SAT-689b7d5a-9
0.308
JOR-UNI-61e7b1d5-23
0.307
WAR-XCH-eb7b662f-2
0.305
BAR-COM-21d20d65-7
0.304
FRA-FAC-9ed5a63a-3
0.304
JOR-UNI-61e7b1d5-20
0.303
ANN-UNI-26382800-5
0.302
MAR-TRE-7f7bb9f0-46
0.302
MAK-UNK-51bb34f9-3
0.300
MAR-TRE-2fd8122f-69
0.299
ALE-HEI-f28a35b5-15
0.299
WIL-UNI-5578df48-19
0.296
MAK-UNK-d1e89583-6
0.295
MAK-UNK-51bb34f9-2
0.295
JOR-UNI-61e7b1d5-5
0.295
MAR-TRE-74c6519b-17
0.295
MAR-TRE-3e4e6814-59
0.295
MAK-UNK-30aad1f1-16
0.295
JOR-UNI-61e7b1d5-9
0.293
JOR-UNI-61e7b1d5-26
0.293
BAR-COM-5694a99d-2
0.292
JOR-UNI-61e7b1d5-15
0.291
JOR-UNI-61e7b1d5-4
0.291
DAR-DIA-842b4336-5
0.291
JOR-UNI-61e7b1d5-22
0.290
JOR-UNI-61e7b1d5-24
0.290
MAR-TRE-2fd8122f-27
0.290
JOR-UNI-61e7b1d5-29
0.289
SAD-SAT-135344c3-1
0.288
MAR-TRE-7f7bb9f0-38
0.288
MAK-UNK-30aad1f1-17
0.287
WIL-UNI-5578df48-23
0.287
JOR-UNI-61e7b1d5-31
0.287
MAR-TRE-7f7bb9f0-15
0.286
MAK-UNK-10dfa458-16
0.286
BEN-VAN-ed886787-11
0.285
CHR-SOS-363cfb78-3
0.284
SAD-SAT-135344c3-4
0.284
MAR-TRE-7f7bb9f0-8
0.284
MAK-UNK-30aad1f1-15
0.284
BAR-COM-21d20d65-2
0.284
MAR-TRE-2fd8122f-68
0.283
JOR-UNI-61e7b1d5-17
0.282
JOR-UNI-61e7b1d5-7
0.282
MAK-UNK-009ebe36-10
0.282
TRY-UNI-bbd40bb4-3
0.282
WAR-XCH-e55cba98-10
0.281
CHR-SOS-54d5cf3e-3
0.281
MAK-UNK-d1e89583-3
0.280
MAR-TRE-7f7bb9f0-12
0.280
MAR-TRE-67513f76-20
0.279
MAR-TRE-3e4e6814-67
0.279
WIL-UNI-5578df48-21
0.279
JOR-UNI-61e7b1d5-18
0.279
MAR-TRE-7f7bb9f0-30
0.279
SAD-SAT-135344c3-2
0.278
MAT-POS-13203bf4-1
0.278
MAR-TRE-74c6519b-81
0.278
DAR-DIA-842b4336-15
0.278
MAK-UNK-d1e89583-9
0.278
CHR-SOS-54d5cf3e-1
0.277
WIL-UNI-5578df48-29
0.277
MAK-UNK-d1e89583-1
0.277
CHA-MCP-85291e1d-1
0.277
CHR-SOS-363cfb78-4
0.276
MAR-TRE-9c797165-38
0.276