Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCC(F)(F)F)cc(Cl)cc21 |
MW: | 449.11 |
Fraction sp3: | 0.27 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 63.25 |
cLogP: | 5.76 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
high halogen content (>3)
DAR-DIA-0587064e-13
0.824
DAR-DIA-0587064e-16
0.806
DAR-DIA-0587064e-14
0.766
DAR-DIA-0587064e-21
0.765
DAR-DIA-0587064e-18
0.735
DAR-DIA-0587064e-23
0.720
DAR-DIA-0587064e-25
0.709
MAT-POS-5369c344-2
0.660
DAR-DIA-0587064e-10
0.660
ALP-UNI-ba800595-1
0.632
ALP-POS-fe871b40-2
0.616
EDJ-MED-92e193ae-2
0.576
ALP-POS-477dc5b7-2
0.576
EDJ-MED-92e193ae-1
0.576
MIC-UNK-91acba05-5
0.576
ALP-POS-fe871b40-6
0.554
ALF-EVA-82cf4849-1
0.554
ROB-UNI-611831f5-2
0.554
VLA-UNK-8e76d113-2
0.553
VLA-UNK-8e76d113-1
0.552
ALP-UNI-3735e77e-4
0.550
MAT-POS-78e1d523-5
0.550
MAT-POS-f9802937-9
0.550
MAT-POS-78e1d523-6
0.550
MAT-POS-f9802937-8
0.550
ALP-POS-fe871b40-10
0.549
ALP-UNI-ba800595-2
0.549
MAT-POS-5369c344-4
0.542
DAR-DIA-0587064e-12
0.542
ALF-EVA-82cf4849-2
0.538
LAU-MED-88a3970a-2
0.537
LAU-MED-88a3970a-1
0.537
DAR-DIA-0587064e-17
0.532
DAR-DIA-0587064e-27
0.530
LAU-MED-88a3970a-4
0.527
LAU-MED-88a3970a-3
0.527
FRA-DIA-b66f7109-4
0.523
KAD-UNI-877d7bed-10
0.521
ALF-EVA-b701bd13-3
0.515
EDJ-MED-e4b030d8-4
0.514
DAR-DIA-0587064e-20
0.513
MAT-POS-43fe65f4-1
0.509
DAR-DIA-6a508060-4
0.509
EDJ-MED-e4b030d8-7
0.509
RAL-THA-05e671eb-19
0.509
MAT-POS-5369c344-1
0.509
DAR-DIA-0587064e-15
0.509
VLA-UCB-05e51b3f-11
0.509
VLA-UCB-50c39ae8-8
0.509
MAT-POS-5369c344-6
0.509
NAU-LAT-0543f7f2-10
0.504
ALF-EVA-82cf4849-5
0.500
ROB-UNI-322e8f70-2
0.495
KAD-UNI-877d7bed-12
0.492
KAD-UNI-877d7bed-16
0.492
DAR-DIA-23e5a6a0-1
0.492
MAT-POS-5369c344-5
0.491
MAT-POS-5369c344-7
0.491
PET-UNK-c0891748-2
0.490
RAL-THA-05e671eb-25
0.490
ALP-POS-fe871b40-5
0.490
EDJ-MED-12f7f543-1
0.490
PET-UNK-c0891748-8
0.490
KAD-UNI-877d7bed-2
0.488
MAT-POS-5369c344-3
0.487
DAR-DIA-0587064e-19
0.487
DAR-DIA-0587064e-1
0.486
MAT-POS-f39f51fd-1
0.486
KAD-UNI-877d7bed-15
0.483
KAD-UNI-877d7bed-18
0.483
MIC-UNK-08fa0751-1
0.482
ALF-EVA-b701bd13-5
0.481
KAD-UNI-877d7bed-14
0.480
KAD-UNI-877d7bed-1
0.479
DAR-DIA-0587064e-22
0.479
DAR-DIA-23e5a6a0-3
0.479
DAR-DIA-23e5a6a0-5
0.479
ALP-POS-fe871b40-13
0.477
RAL-THA-05e671eb-17
0.477
LUO-POS-868e8996-13
0.476
LUO-POS-868e8996-14
0.476
MAT-POS-66a736cf-1
0.476
MIC-UNK-91acba05-3
0.476
DAR-DIA-23e5a6a0-4
0.475
DAR-DIA-0587064e-24
0.475
RAL-THA-4aa06b95-2
0.473
RAL-THA-4aa06b95-1
0.472
ALP-UNI-3735e77e-2
0.472
RAL-THA-05e671eb-16
0.472
KAD-UNI-877d7bed-6
0.472
MAR-UCB-6ab2ec87-1
0.471
DAR-DIA-23e5a6a0-2
0.471
RAL-THA-8416115c-3
0.468
ALP-POS-ce760d3f-1
0.467
DAR-DIA-0f2f46c9-12
0.467
LAU-MED-88a3970a-13
0.465
LAU-MED-88a3970a-14
0.465
MAT-POS-4223bc15-26
0.464
DAR-DIA-0f2f46c9-14
0.464
DAR-DIA-0f2f46c9-13
0.464