Molecular Properties | |
SMILES: | O=C(Nc1cncc2c1CCN2CCO)C1COc2c(Cl)cc(Cl)cc21 |
MW: | 393.06 |
Fraction sp3: | 0.33 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 74.69 |
cLogP: | 2.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
JUL-TUD-06b2044f-102
0.429
FRA-DIA-0fa076fe-2
0.386
MAR-UCB-6ab2ec87-4
0.365
RAL-THA-05e671eb-16
0.355
ALP-UNI-3735e77e-2
0.355
JUL-TUD-06b2044f-12
0.349
FRA-DIA-0fa076fe-1
0.343
FRA-DIA-c7e803f4-1
0.343
RAL-THA-4aa06b95-6
0.342
JUL-TUD-06b2044f-49
0.340
JUL-TUD-06b2044f-55
0.340
FRA-DIA-b66f7109-2
0.325
MAR-UCB-6ab2ec87-5
0.315
FRA-DIA-0fa076fe-3
0.311
BEN-DND-f06bfa8e-8
0.310
JAG-UCB-a3ef7265-3
0.305
EDG-MED-fe7487f8-5
0.300
ALP-POS-b3e0acc5-2
0.300
EDJ-MED-41558c53-9
0.298
LAU-MED-88a3970a-3
0.298
LAU-MED-88a3970a-4
0.298
MAT-POS-a2421bb6-1
0.297
BEN-DND-c852c98b-9
0.297
BEN-DND-a7517465-9
0.297
FRA-DIA-0fa076fe-4
0.296
JAG-UCB-c61058a9-38
0.296
ERI-UCB-b3e6b0c2-6
0.293
LAU-MED-88a3970a-2
0.292
LAU-MED-88a3970a-1
0.292
BEN-DND-f06bfa8e-9
0.291
ERI-UCB-b3e6b0c2-1
0.289
LAU-MED-88a3970a-5
0.288
LAU-MED-88a3970a-6
0.288
EDJ-MED-c7fc9efa-2
0.287
MAT-POS-a2421bb6-2
0.287
NAU-LAT-b7d8c353-2
0.284
EDJ-MED-12c115cc-2
0.284
MAT-POS-bbbbc21a-2
0.284
MAT-POS-f7918075-2
0.284
EDJ-MED-12c115cc-1
0.284
LAU-MED-88a3970a-8
0.283
EDJ-MED-670ad2ee-10
0.283
LAU-MED-88a3970a-7
0.283
EDJ-MED-670ad2ee-9
0.283
EDJ-MED-841e0cf0-7
0.283
BEN-DND-a7517465-10
0.283
BEN-DND-c852c98b-8
0.283
MAT-POS-f39f51fd-1
0.283
KAD-UNI-877d7bed-8
0.282
RAL-THA-05e671eb-20
0.282
ALP-POS-fe871b40-1
0.282
ALP-POS-e6e0c683-3
0.282
DAR-DIA-9f765dc6-10
0.281
DAR-DIA-9f765dc6-11
0.281
DAR-DIA-9f765dc6-12
0.281
DAR-DIA-0d514e7d-23
0.281
ERI-UCB-b3e6b0c2-7
0.281
ALP-POS-ce760d3f-1
0.281
PET-UNK-b1ef24dc-35
0.280
RAL-THA-8416115c-4
0.280
KAD-UNI-877d7bed-16
0.279
EDJ-MED-611d11e7-6
0.278
MAT-POS-96f51285-5
0.278
MAT-POS-ec6d90b7-7
0.278
DAR-DIA-0587064e-24
0.277
PET-UNK-b1ef24dc-19
0.276
BEN-DND-a7517465-8
0.276
MAK-UNK-8be7dca9-7
0.276
BEN-DND-c852c98b-10
0.276
ALF-EVA-ced740bd-3
0.275
JUL-TUD-06b2044f-88
0.274
PET-UNK-b1ef24dc-7
0.274
EDJ-MED-41558c53-10
0.274
DAR-DIA-6a508060-5
0.274
ERI-UCB-b3e6b0c2-14
0.274
MAT-POS-43fe65f4-1
0.274
EDJ-MED-e4b030d8-5
0.274
RAL-THA-05e671eb-19
0.274
EDJ-MED-e4b030d8-7
0.274
DAR-DIA-6a508060-4
0.274
RAL-THA-8416115c-3
0.274
DAR-DIA-0587064e-12
0.273
BEN-DND-f06bfa8e-10
0.273
EDJ-MED-e4b030d8-4
0.273
MAT-POS-5369c344-4
0.273
PET-UNK-162c14b2-2
0.273
EDJ-MED-841e0cf0-5
0.273
EDJ-MED-670ad2ee-5
0.273
EDJ-MED-670ad2ee-6
0.273
DAR-DIA-0d514e7d-22
0.272
EDJ-MED-c7fc9efa-3
0.272
DAR-DIA-9f765dc6-6
0.272
ALP-POS-ce760d3f-7
0.272
ALP-POS-696356e4-1
0.272
DAR-DIA-9f765dc6-2
0.272
DAR-DIA-9f765dc6-5
0.272
EDG-MED-5d232de5-1
0.272
EDG-MED-5d232de5-2
0.272
PET-UNK-b38839dc-6
0.271
PET-UNK-b1ef24dc-27
0.271