Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCc3ccccc3)cc(Cl)cc21 |
MW: | 457.16 |
Fraction sp3: | 0.19 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 63.25 |
cLogP: | 6.05 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
DAR-DIA-0587064e-18
0.802
DAR-DIA-0587064e-13
0.798
DAR-DIA-0587064e-16
0.781
DAR-DIA-0587064e-11
0.765
DAR-DIA-0587064e-14
0.742
DAR-DIA-0587064e-23
0.699
DAR-DIA-0587064e-25
0.673
DAR-DIA-0587064e-20
0.670
ALP-UNI-ba800595-1
0.612
ALP-POS-fe871b40-2
0.598
MIC-UNK-91acba05-5
0.559
EDJ-MED-92e193ae-2
0.559
ALP-POS-477dc5b7-2
0.559
EDJ-MED-92e193ae-1
0.559
MAT-POS-5369c344-3
0.540
DAR-DIA-0587064e-19
0.540
ALP-POS-fe871b40-6
0.538
ROB-UNI-611831f5-2
0.538
MAT-POS-5369c344-4
0.527
DAR-DIA-0587064e-12
0.527
VLA-UNK-8e76d113-2
0.523
LAU-MED-88a3970a-1
0.523
LAU-MED-88a3970a-2
0.523
DAR-DIA-0587064e-17
0.518
LAU-MED-88a3970a-4
0.513
LAU-MED-88a3970a-3
0.513
ALF-EVA-82cf4849-2
0.509
VLA-UNK-8e76d113-1
0.509
FRA-DIA-b66f7109-4
0.509
MAT-POS-5369c344-6
0.508
ALP-UNI-3735e77e-4
0.505
MAT-POS-f9802937-8
0.505
MAT-POS-f9802937-9
0.505
MAT-POS-78e1d523-6
0.505
MAT-POS-78e1d523-5
0.505
DAR-DIA-0587064e-6
0.505
NAU-LAT-0543f7f2-10
0.504
DAR-DIA-0587064e-27
0.504
MAT-POS-5369c344-2
0.500
ALF-EVA-b701bd13-3
0.500
DAR-DIA-0587064e-10
0.500
KAD-UNI-877d7bed-10
0.496
DAR-DIA-0587064e-15
0.496
MAT-POS-5369c344-1
0.496
EDJ-MED-e4b030d8-7
0.495
DAR-DIA-6a508060-4
0.495
RAL-THA-05e671eb-19
0.495
MAT-POS-43fe65f4-1
0.495
ALF-EVA-82cf4849-1
0.495
MAT-POS-5369c344-7
0.492
ALP-UNI-ba800595-2
0.491
ALP-POS-fe871b40-10
0.491
EDJ-MED-e4b030d8-4
0.487
ALF-EVA-82cf4849-5
0.486
VLA-UCB-05e51b3f-11
0.483
VLA-UCB-50c39ae8-8
0.483
RAL-THA-8416115c-1
0.482
ROB-UNI-322e8f70-2
0.481
KAD-UNI-877d7bed-12
0.480
KAD-UNI-877d7bed-1
0.479
KAD-UNI-877d7bed-16
0.479
MAT-POS-5369c344-5
0.479
KAD-UNI-877d7bed-2
0.476
MAR-UCB-6ab2ec87-1
0.472
KAD-UNI-877d7bed-18
0.472
DAR-DIA-23e5a6a0-1
0.467
DAR-DIA-23e5a6a0-3
0.467
DAR-DIA-0587064e-22
0.467
LAU-MED-88a3970a-13
0.466
LAU-MED-88a3970a-14
0.466
MAT-POS-66a736cf-1
0.463
MIC-UNK-91acba05-3
0.463
EDJ-MED-12f7f543-1
0.463
ALP-POS-fe871b40-5
0.463
PET-UNK-c0891748-8
0.463
RAL-THA-05e671eb-25
0.463
PET-UNK-c0891748-2
0.463
LUO-POS-868e8996-13
0.463
LUO-POS-868e8996-14
0.463
LAU-MED-88a3970a-7
0.461
LAU-MED-88a3970a-8
0.461
KAD-UNI-877d7bed-6
0.460
KAD-UNI-877d7bed-15
0.460
RAL-THA-4aa06b95-1
0.459
RAL-THA-05e671eb-16
0.459
ALP-UNI-3735e77e-2
0.459
MAT-POS-f39f51fd-1
0.459
LAU-MED-88a3970a-5
0.456
LAU-MED-88a3970a-6
0.456
RAL-THA-8416115c-3
0.455
RAL-THA-8416115c-2
0.455
EDG-MED-5d232de5-5
0.455
DAR-DIA-0f2f46c9-12
0.455
EDG-MED-5d232de5-6
0.455
ALP-POS-ce760d3f-1
0.455
DAR-DIA-23e5a6a0-5
0.455
MIC-UNK-91acba05-6
0.455
ALF-EVA-b701bd13-5
0.455
DAR-DIA-0587064e-24
0.452
ALP-POS-fe871b40-13
0.451