Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21 |
MW: | 422.15 |
Fraction sp3: | 0.3 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 66.49 |
cLogP: | 3.41 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
EDJ-MED-12c115cc-1
MAT-POS-8695a11f-2
0.784
ERI-UCB-8d4e5055-2
0.784
ERI-UCB-b3e6b0c2-14
0.760
ERI-UCB-b3e6b0c2-1
0.699
ERI-UCB-b3e6b0c2-4
0.680
ERI-UCB-b3e6b0c2-5
0.676
MAR-UCB-6ab2ec87-5
0.628
ERI-UCB-8d4e5055-1
0.617
MAK-UNK-8be7dca9-1
0.617
MAT-POS-86c60949-3
0.615
ERI-UCB-8d4e5055-5
0.615
EDJ-MED-12c115cc-1
0.573
EDJ-MED-12c115cc-2
0.573
MAT-POS-f7918075-2
0.573
MAT-POS-bbbbc21a-2
0.573
ERI-UCB-b3e6b0c2-7
0.566
ERI-UCB-b3e6b0c2-10
0.554
ALP-POS-82da25a3-2
0.538
MAK-UNK-8be7dca9-8
0.528
MAK-UNK-8be7dca9-4
0.523
ERI-UCB-b3e6b0c2-13
0.518
ALF-EVA-ced740bd-3
0.500
ERI-UCB-b3e6b0c2-15
0.482
ALF-EVA-a24cc7ce-1
0.481
JAG-UCB-a3ef7265-3
0.480
MAT-POS-7ddaf7de-3
0.479
ERI-UCB-8d4e5055-6
0.479
ALF-EVA-5b152d2f-3
0.476
ALF-EVA-a24cc7ce-4
0.476
MAK-UNK-8be7dca9-7
0.472
EDJ-MED-ba7e64f2-1
0.472
ALP-POS-696356e4-1
0.472
BEN-DND-c852c98b-4
0.472
ALP-POS-ce760d3f-7
0.472
EDG-MED-5d232de5-2
0.472
EDG-MED-5d232de5-1
0.472
ERI-UCB-8d4e5055-4
0.468
BEN-DND-c852c98b-5
0.468
BEN-DND-c852c98b-1
0.464
ALF-EVA-5b152d2f-2
0.463
RAL-THA-b9d6aec1-3
0.459
ERI-UCB-b3e6b0c2-3
0.459
ALF-EVA-5b152d2f-8
0.455
MAT-POS-8293a91a-3
0.455
PET-UNK-ee8352fa-4
0.455
BEN-DND-c852c98b-3
0.455
MAT-POS-f9802937-7
0.455
MAT-POS-419aafdb-1
0.452
RAL-THA-b9d6aec1-1
0.451
BEN-DND-c852c98b-2
0.451
BEN-DND-c852c98b-7
0.450
ALF-EVA-5b152d2f-7
0.446
ERI-UCB-b3e6b0c2-2
0.445
MAT-POS-419aafdb-2
0.443
BEN-DND-c852c98b-6
0.442
ALP-POS-82da25a3-1
0.441
RAL-THA-b9d6aec1-2
0.439
RUB-POS-1325a9ea-10
0.438
MAK-UNK-8be7dca9-5
0.438
VLA-UCB-1dbca3b4-15
0.435
MAT-POS-b3e365b9-2
0.435
MAT-POS-b3e365b9-1
0.435
MAT-POS-f7918075-1
0.435
WIL-UCB-7ba4ac3a-1
0.432
ALP-POS-ce760d3f-3
0.431
BEN-DND-4f474d93-2
0.431
MAK-UNK-8be7dca9-2
0.430
PET-UNK-b38839dc-4
0.426
ALF-EVA-a24cc7ce-8
0.426
ALF-EVA-ced740bd-4
0.425
MAK-UNK-83e0a0b4-2
0.424
JAG-UCB-571deb56-4
0.424
ALF-EVA-5b152d2f-1
0.423
MAT-POS-7ddaf7de-1
0.423
JAG-UCB-571deb56-3
0.423
JAG-UCB-571deb56-5
0.422
JAG-UCB-c61058a9-5
0.422
PET-UNK-ee8352fa-5
0.421
JAG-UCB-571deb56-2
0.419
PET-UNK-b38839dc-5
0.417
MAK-UNK-8be7dca9-9
0.411
PET-UNK-03fd2068-1
0.411
JAG-UCB-c61058a9-27
0.410
PET-UNK-b1ef24dc-7
0.409
ALP-POS-ce760d3f-2
0.409
BEN-DND-4f474d93-1
0.409
BEN-DND-4f474d93-3
0.409
PET-UNK-ee8352fa-6
0.409
PET-UNK-b38839dc-3
0.405
PET-UNK-f4e47ebd-3
0.405
JAG-UCB-571deb56-1
0.405
PET-UNK-c0891748-6
0.402
PET-UNK-c0891748-10
0.402
PET-UNK-c0891748-4
0.402
PET-UNK-c0891748-12
0.402
JAG-UCB-571deb56-6
0.402
NIR-THE-2069301b-1
0.400
PET-UNK-6314f867-1
0.400
MIC-UNK-deda7a44-5
0.400
NAU-LAT-8502cac5-2
0.400