Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21 |
MW: | 397.12 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 4 |
Rotatable Bonds: | 4 |
TPSA: | 94.48 |
cLogP: | 3.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BEN-DND-d1eb1f41-10
0.667
MAT-POS-86c60949-2
0.667
MIC-UNK-91acba05-5
0.645
ALP-POS-477dc5b7-2
0.645
EDJ-MED-92e193ae-1
0.645
EDJ-MED-92e193ae-2
0.645
PET-UNK-b1ef24dc-11
0.594
PET-UNK-b1ef24dc-10
0.571
PET-UNK-b1ef24dc-12
0.556
PET-UNK-e274cad4-9
0.550
PET-UNK-7f7e354d-2
0.550
PET-UNK-b1ef24dc-9
0.545
PET-UNK-e274cad4-4
0.529
ERI-UCB-b3e6b0c2-2
0.515
ALF-EVA-82cf4849-10
0.514
EDJ-MED-611d11e7-5
0.505
MAT-POS-ec6d90b7-5
0.505
ALP-UNI-8d415491-6
0.505
BEN-DND-c852c98b-7
0.491
DAR-DIA-06c53477-6
0.490
DAR-DIA-06c53477-4
0.490
DAR-DIA-06c53477-5
0.490
BEN-DND-d1eb1f41-1
0.481
BEN-DND-d1eb1f41-5
0.481
ALF-EVA-b701bd13-1
0.477
ERI-UCB-b3e6b0c2-5
0.474
EDJ-MED-611d11e7-2
0.472
EDJ-MED-611d11e7-8
0.472
MAT-POS-ec6d90b7-6
0.472
ALP-UNI-8d415491-5
0.472
MAT-POS-96f51285-6
0.472
ERI-UCB-b3e6b0c2-8
0.464
BEN-DND-d1eb1f41-2
0.464
EDG-MED-fe7487f8-4
0.460
BEN-DND-f06bfa8e-6
0.457
MAR-UCB-6ab2ec87-1
0.456
ALP-POS-82da25a3-2
0.454
ALP-UNI-ba800595-2
0.449
ALP-POS-fe871b40-10
0.449
MAT-POS-78e1d523-6
0.448
ALF-EVA-5b152d2f-3
0.448
MAT-POS-f9802937-9
0.448
MAT-POS-f9802937-8
0.448
EDJ-MED-611d11e7-11
0.448
ALP-UNI-3735e77e-4
0.448
MAT-POS-78e1d523-5
0.448
ALP-UNI-8d415491-4
0.448
ALF-EVA-82cf4849-1
0.439
MAK-UNK-8be7dca9-8
0.432
EDJ-MED-ba7e64f2-1
0.430
BEN-DND-c852c98b-4
0.430
BEN-DND-02317c5c-6
0.430
ALP-UNI-8d415491-3
0.429
ALF-EVA-82cf4849-2
0.427
ERI-UCB-b3e6b0c2-11
0.427
ROB-UNI-322e8f70-2
0.426
ALF-EVA-5b152d2f-2
0.422
ROB-UNI-6ee2df8c-1
0.421
ALP-POS-ce760d3f-7
0.417
MAT-POS-8695a11f-2
0.417
EDG-MED-5d232de5-2
0.417
EDG-MED-5d232de5-1
0.417
ALP-POS-696356e4-1
0.417
ERI-UCB-8d4e5055-2
0.417
MAT-POS-e69ad64a-1
0.416
DAR-DIA-0587064e-18
0.415
ALF-EVA-82cf4849-9
0.415
MAT-POS-8293a91a-3
0.414
ALF-EVA-82cf4849-6
0.414
BEN-DND-c852c98b-1
0.411
ALF-EVA-b701bd13-2
0.411
ERI-UCB-b3e6b0c2-1
0.409
PET-UNK-2c6614b6-6
0.409
ALP-UNI-ba800595-1
0.407
ERI-UCB-b3e6b0c2-3
0.407
ALF-EVA-5b152d2f-7
0.407
BEN-DND-f06bfa8e-1
0.405
MAK-UNK-8be7dca9-7
0.405
EDJ-MED-a6bd50ad-1
0.404
MAT-POS-43c25e9b-1
0.404
BEN-DND-4f474d93-2
0.404
ALP-POS-ce760d3f-3
0.404
MAT-POS-43c25e9b-2
0.404
PET-UNK-b78139fa-7
0.404
MIC-UNK-45817b9b-1
0.404
BEN-DND-c852c98b-6
0.404
MAT-POS-f9802937-7
0.402
ALP-POS-fe871b40-2
0.402
BEN-DND-c852c98b-3
0.402
BEN-DND-c852c98b-5
0.402
ERI-UCB-8d4e5055-4
0.402
PET-UNK-ee8352fa-4
0.402
ERI-UCB-b3e6b0c2-16
0.402
ROB-UNI-611831f5-2
0.400
ALP-POS-fe871b40-6
0.400
ALF-EVA-82cf4849-7
0.398
ALF-EVA-5b152d2f-1
0.396
MAT-POS-86c60949-3
0.395
ERI-UCB-8d4e5055-5
0.395
MAK-UNK-8be7dca9-4
0.395