Molecular Properties | |
SMILES: | CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1 |
MW: | 322.368 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 78.25 |
cLogP: | 2.43068 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
JOH-UNI-522b0723-9
0.718
JOH-UNI-522b0723-8
0.688
JOH-UNI-522b0723-10
0.675
JOH-UNI-522b0723-13
0.619
JOH-UNI-522b0723-12
0.588
JOH-UNI-522b0723-7
0.539
JOH-UNI-abdb2f0c-2
0.489
MAR-TRE-0fda4e82-84
0.337
PET-SGC-0f1d26ed-1
0.323
MAK-UNK-30aad1f1-16
0.309
CLI-UNI-032f7715-2
0.308
SID-ELM-8b394441-7
0.308
MAR-TRE-a3327163-66
0.304
MAK-UNK-30aad1f1-17
0.301
AHN-SAT-02ef6d10-8
0.297
MAR-TRE-4f781e27-98
0.296
CHR-SOS-7098f804-7
0.294
SID-ELM-8b394441-5
0.292
CAS-DEP-e179b1f5-3
0.290
MAK-UNK-30aad1f1-3
0.290
SID-ELM-2583a2cd-7
0.287
MAR-TRE-2fd8122f-55
0.287
SID-ELM-8b394441-6
0.286
AAR-POS-0daf6b7e-38
0.281
AAR-POS-d2a4d1df-11
0.280
KEI-TRE-d5e2018a-53
0.280
SID-ELM-2583a2cd-6
0.279
MAK-UNK-30aad1f1-2
0.277
PET-SGC-0f1d26ed-2
0.277
KEI-TRE-d5e2018a-13
0.276
JAG-SYN-9c2cd0bd-7
0.275
KEI-TRE-d5e2018a-10
0.272
JAR-IMP-ed466bb3-7
0.272
SID-ELM-b654bfa2-2
0.272
JAG-SYN-9c2cd0bd-4
0.270
JAG-SYN-9c2cd0bd-9
0.270
MAR-TRE-4b834d9a-64
0.268
SID-ELM-2583a2cd-5
0.267
KEI-TRE-d5e2018a-61
0.267
JAG-SYN-9c2cd0bd-3
0.267
MAX-MCD-16e3709a-1
0.266
BEN-DND-031a96cc-3
0.265
KEI-TRE-d5e2018a-9
0.264
UNK-CYC-68f84b31-55
0.264
MAK-UNK-30aad1f1-4
0.262
JOH-UNI-9dc98897-6
0.261
CHR-SOS-7098f804-9
0.260
KEI-TRE-d5e2018a-52
0.260
MAR-TRE-dab8f6ea-34
0.260
MAK-UNK-30aad1f1-15
0.260
MAK-UNK-30aad1f1-9
0.260
JOH-UNI-abdb2f0c-1
0.260
RAL-THA-b00e3cbf-1
0.259
CHR-SOS-7098f804-8
0.259
JOH-UNI-9dc98897-1
0.258
CAS-DEP-167c18e3-2
0.258
JOH-SUS-bab12148-1
0.256
HAN-NEW-5f56c3bc-1
0.256
SID-ELM-b654bfa2-3
0.255
MAR-TRE-0fda4e82-57
0.255
MAR-TRE-3e4e6814-92
0.255
TRY-UNI-714a760b-8
0.253
ASH-UNK-40b46b30-12
0.252
SAD-SAT-135344c3-1
0.252
KRI-MAR-d2e3ef86-15
0.252
BEN-VAN-77cef4f8-7
0.252
MAK-UNK-de8f6d00-7
0.252
JOH-UNI-abdb2f0c-4
0.250
MAR-TRE-2fd8122f-7
0.250
JOH-UNI-9dc98897-4
0.250
BEN-VAN-77cef4f8-10
0.250
BEN-DND-031a96cc-5
0.250
CHR-SOS-363cfb78-1
0.250
MAR-TRE-2fd8122f-86
0.248
MAR-TRE-fd17a9b8-56
0.248
MAK-UNK-129dcd6f-15
0.248
SID-ELM-b654bfa2-6
0.247
SID-ELM-8b394441-13
0.247
JOH-UNI-9dc98897-2
0.247
MAR-TRE-1c920f6f-42
0.247
SID-ELM-b654bfa2-1
0.247
SID-ELM-8b394441-3
0.247
AAR-POS-0daf6b7e-44
0.247
MAR-TRE-dab8f6ea-3
0.245
MAR-TRE-67513f76-51
0.245
JIN-POS-6dc588a4-24
0.245
MAK-UNK-129dcd6f-17
0.245
MAK-UNK-129dcd6f-8
0.245
CHR-SOS-7098f804-16
0.245
CHR-SOS-7098f804-14
0.245
SID-ELM-b654bfa2-5
0.245
SID-ELM-8b394441-11
0.245
DAR-DIA-842b4336-9
0.245
ALE-HEI-f28a35b5-1
0.244
GIA-UNK-3f36037a-2
0.244
TRY-UNI-714a760b-4
0.244
JOH-UNI-c7afdb96-12
0.244
MAR-TRE-14ce9fd6-61
0.244
HAN-NEW-5f56c3bc-3
0.243
DAR-DIA-03336633-1
0.243