Molecular Properties | |
SMILES: | CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C |
MW: | 335.411 |
Fraction sp3: | 0.32 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 72.26 |
cLogP: | 2.34588 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
JOH-UNI-522b0723-11
0.718
JOH-UNI-522b0723-8
0.705
JOH-UNI-522b0723-10
0.649
JOH-UNI-522b0723-12
0.622
JOH-UNI-522b0723-13
0.576
JOH-UNI-522b0723-7
0.552
JOH-UNI-abdb2f0c-2
0.468
MAR-TRE-0fda4e82-84
0.330
MAK-UNK-30aad1f1-16
0.316
CLI-UNI-032f7715-2
0.316
PET-SGC-0f1d26ed-1
0.315
MAR-TRE-a3327163-66
0.310
MAR-TRE-4f781e27-98
0.302
CHR-SOS-7098f804-7
0.301
CAS-DEP-e179b1f5-3
0.296
MAK-UNK-30aad1f1-17
0.293
JAG-SYN-9c2cd0bd-9
0.291
SID-ELM-8b394441-7
0.286
MAK-UNK-30aad1f1-3
0.283
PET-SGC-0f1d26ed-2
0.283
KRI-MAR-d2e3ef86-15
0.282
JAG-SYN-9c2cd0bd-7
0.281
SID-ELM-2583a2cd-7
0.279
SID-ELM-8b394441-6
0.278
JAG-SYN-9c2cd0bd-4
0.276
AAR-POS-d2a4d1df-11
0.272
SID-ELM-2583a2cd-6
0.271
MAK-UNK-30aad1f1-2
0.270
SID-ELM-8b394441-5
0.270
MAR-TRE-2fd8122f-55
0.269
AAR-POS-0daf6b7e-44
0.268
MAK-UNK-de8f6d00-7
0.267
MAK-UNK-30aad1f1-4
0.267
CHR-SOS-7098f804-9
0.267
CHR-SOS-7098f804-8
0.265
MAK-UNK-30aad1f1-9
0.265
CAS-DEP-167c18e3-2
0.263
JOH-SUS-bab12148-1
0.263
KEI-TRE-d5e2018a-53
0.262
MAR-TRE-4b834d9a-64
0.260
SID-ELM-2583a2cd-5
0.259
JAG-SYN-9c2cd0bd-3
0.258
BEN-DND-031a96cc-3
0.257
KEI-TRE-d5e2018a-13
0.257
MAX-MCD-16e3709a-1
0.256
CHR-SOS-363cfb78-1
0.256
BEN-DND-031a96cc-5
0.255
JOH-UNI-9dc98897-6
0.253
MAR-TRE-1c920f6f-42
0.253
MAK-UNK-30aad1f1-15
0.252
KEI-TRE-d5e2018a-10
0.252
SWA-SYN-40d44a84-3
0.252
MAR-TRE-fd17a9b8-56
0.252
DAR-DIA-842b4336-9
0.250
SID-ELM-b654bfa2-2
0.250
JOH-UNI-c7afdb96-12
0.250
MAR-TRE-14ce9fd6-61
0.250
CHR-SOS-7098f804-14
0.250
CHR-SOS-7098f804-16
0.250
JOH-UNI-522b0723-1
0.250
JOR-UNI-61e7b1d5-23
0.248
KEI-TRE-d5e2018a-61
0.248
SID-ELM-b654bfa2-3
0.247
JAG-SYN-9c2cd0bd-14
0.247
HAN-NEW-5f56c3bc-1
0.247
KEI-TRE-d5e2018a-9
0.245
ASH-UNK-40b46b30-12
0.245
CHR-SOS-7098f804-13
0.245
MAK-UNK-c8c8f7e2-23
0.245
LON-WEI-120e5cf5-15
0.244
MAR-TRE-6a44bbf2-86
0.244
MAK-UNK-c8c8f7e2-27
0.244
JOR-UNI-61e7b1d5-25
0.244
SAD-SAT-135344c3-8
0.243
MAR-TRE-2fd8122f-7
0.243
JOH-UNI-abdb2f0c-4
0.242
SID-ELM-2583a2cd-22
0.242
BEN-DND-031a96cc-4
0.242
DAR-DIA-842b4336-15
0.242
ZAC-WAB-0847d168-1
0.242
MAK-UNK-de8f6d00-8
0.241
AAR-POS-0daf6b7e-32
0.241
MAR-TRE-2fd8122f-86
0.241
RAL-THA-b00e3cbf-1
0.241
KEI-TRE-d5e2018a-52
0.240
JOH-UNI-abdb2f0c-1
0.240
MAK-UNK-129dcd6f-15
0.240
JOR-UNI-61e7b1d5-6
0.239
JAG-SYN-9c2cd0bd-8
0.239
NAU-LAT-64f4b287-8
0.239
SID-ELM-b654bfa2-1
0.239
MAR-TRE-74c6519b-96
0.239
SID-ELM-8b394441-3
0.239
MAR-TRE-dab8f6ea-3
0.239
MAR-TRE-67513f76-51
0.238
MAK-UNK-129dcd6f-8
0.238
UNK-UNK-2ede4078-97
0.238
JOR-UNI-61e7b1d5-1
0.238
MAK-UNK-129dcd6f-17
0.238
JIN-POS-6dc588a4-24
0.238