Molecular Properties | |
SMILES: | CC[N]c1cccc(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1 |
MW: | 359.433 |
Fraction sp3: | 0.19 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 83.08 |
cLogP: | 3.1978 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
C, N, O, P and S atoms in unusual valence states
JOH-UNK-14e6adc5-3
0.558
EDG-MED-0da5ad92-2
0.379
ANN-UNI-26382800-5
0.374
JOH-IMS-62aeb97d-5
0.372
MAR-TRE-04c86cea-97
0.370
MAK-UNK-c749d764-17
0.368
BEN-VAN-ed886787-1
0.358
JOH-UNK-14e6adc5-5
0.358
SAN-PRS-52b81272-2
0.357
CHA-MCP-85291e1d-2
0.355
DAR-DIA-23aa0b97-16
0.352
MAR-TRE-67513f76-81
0.346
MAK-UNK-c749d764-27
0.341
MAR-TRE-7f7bb9f0-49
0.341
MAR-TRE-7f7bb9f0-90
0.340
CHA-MCP-85291e1d-1
0.340
WIL-UNI-5578df48-26
0.340
MAK-UNK-ca11b4f7-1
0.338
CHA-MCP-85291e1d-5
0.337
MAK-UNK-c749d764-14
0.337
DAR-DIA-842b4336-11
0.333
ADA-UNI-f8e79267-11
0.330
CHA-MCP-85291e1d-4
0.330
MAK-UNK-c749d764-23
0.330
MAK-UNK-a7b37c5e-5
0.330
AUS-ARG-7cfdce8f-11
0.330
MAR-TRE-7f7bb9f0-74
0.326
MAR-TRE-2fd8122f-39
0.324
MAR-TRE-9c797165-52
0.323
MAR-TRE-7f7bb9f0-56
0.323
MAK-UNK-a7b37c5e-1
0.322
SAD-SAT-24589cd1-4
0.322
MAR-TRE-67513f76-22
0.320
MED-UNK-e6e8ef8a-6
0.319
MAK-UNK-a7b37c5e-4
0.318
WIL-UNI-5578df48-25
0.317
MAR-TRE-74c6519b-19
0.316
MAR-TRE-04c86cea-7
0.316
DAR-DIA-23aa0b97-17
0.316
MAR-TRE-67513f76-73
0.316
TAM-UNI-c140e31a-13
0.314
ALE-HEI-f28a35b5-14
0.314
MAR-TRE-2fd8122f-98
0.313
MAR-TRE-3e4e6814-8
0.313
MAR-TRE-3e4e6814-50
0.312
CHR-SOS-59746812-6
0.312
MAK-UNK-b2c98f02-6
0.311
DAR-DIA-842b4336-10
0.311
MAR-TRE-2fd8122f-2
0.310
BEN-VAN-ed886787-3
0.310
BEN-VAN-c4cc60be-1
0.310
MAK-UNK-c749d764-13
0.309
MAR-TRE-67513f76-93
0.309
TAM-UNI-c140e31a-7
0.308
JOH-IMS-62aeb97d-2
0.308
MAR-TRE-7f7bb9f0-82
0.308
MAK-UNK-c749d764-7
0.307
CHR-SOS-59746812-5
0.306
MAR-TRE-2fd8122f-99
0.306
CHR-SOS-f7373dd1-2
0.305
MAR-TRE-2fd8122f-57
0.305
MAR-TRE-d0525fbf-91
0.305
MAR-TRE-2fd8122f-56
0.305
DAR-DIA-842b4336-13
0.304
MED-UNK-e6e8ef8a-1
0.304
ALE-HEI-f28a35b5-5
0.304
DAR-DIA-842b4336-12
0.304
BAR-COM-21d20d65-9
0.304
WIL-UNI-5578df48-24
0.304
MAR-TRE-2fd8122f-37
0.303
WIL-UNI-5578df48-28
0.303
MAR-TRE-2fd8122f-66
0.303
MAR-TRE-74c6519b-47
0.302
CHR-SOS-59746812-2
0.302
ADA-UNI-f8e79267-8
0.302
FRA-FAC-9ed5a63a-2
0.301
MAK-UNK-a7b37c5e-2
0.301
MED-UNK-e6e8ef8a-2
0.301
DAR-DIA-842b4336-16
0.301
MED-UNK-e6e8ef8a-3
0.301
MAR-TRE-4b834d9a-96
0.301
MAR-TRE-9c797165-14
0.301
MAK-UNK-c749d764-9
0.301
BAR-COM-21d20d65-5
0.301
TAM-UNI-c140e31a-1
0.300
WAR-XCH-eb7b662f-6
0.300
ALE-HEI-f28a35b5-16
0.300
KEI-TRE-d5e2018a-84
0.299
MAR-TRE-67513f76-69
0.299
ADA-UNI-f8e79267-5
0.299
MAR-TRE-3e4e6814-6
0.298
MAR-TRE-f6f5f473-46
0.298
MAR-TRE-f6f5f473-95
0.298
BAR-COM-21d20d65-6
0.298
MAR-TRE-9c797165-38
0.298
CHR-SOS-f7373dd1-5
0.298
KEI-TRE-d5e2018a-69
0.297
KEI-TRE-d5e2018a-45
0.297
KEI-TRE-d5e2018a-14
0.297
KEI-TRE-d5e2018a-88
0.296