Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncn3nccc23)CCOc2ccc(Cl)cc21 |
MW: | 358.08 |
Fraction sp3: | 0.24 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 77.75 |
cLogP: | 2.65 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-29afea89-2
MAR-UCB-fd2e172f-34
0.674
MAR-UCB-fd2e172f-10
0.638
MAR-UCB-fd2e172f-32
0.621
MAR-UCB-fd2e172f-40
0.604
EDJ-MED-ee742daa-1
0.602
MAR-UCB-fd2e172f-16
0.600
EDJ-MED-611d11e7-10
0.594
PET-UNK-f4e47ebd-17
0.594
MAT-POS-a5ef2d74-3
0.594
PET-UNK-29afea89-2
0.583
EDJ-MED-d08626de-2
0.583
EDG-MED-0e5afe9d-3
0.583
EDJ-MED-d08626de-1
0.583
ALP-POS-5de921e7-1
0.581
MAR-UCB-fd2e172f-21
0.579
MAR-UCB-fd2e172f-27
0.577
MAR-UCB-fd2e172f-41
0.573
PET-UNK-b38839dc-18
0.573
PET-UNK-0df12184-2
0.573
PET-UNK-c761fc18-1
0.571
MAR-UCB-fd2e172f-15
0.570
MAR-UCB-fd2e172f-19
0.568
MAR-UCB-fd2e172f-22
0.567
PET-UNK-0df12184-4
0.567
JOH-UNI-99d163e5-2
0.567
MAR-UCB-fd2e172f-25
0.567
PET-UNK-c761fc18-5
0.567
MAR-UCB-fd2e172f-23
0.567
PET-UNK-0df12184-5
0.567
MAR-UCB-fd2e172f-24
0.567
EDG-MED-10fcb19e-2
0.563
PET-UNK-0df12184-1
0.561
EDJ-MED-611d11e7-4
0.561
MAT-POS-a5ef2d74-2
0.561
MAT-POS-ec6d90b7-4
0.561
MAR-UCB-fd2e172f-2
0.561
PET-UNK-ee8352fa-1
0.560
JOH-UNI-6e27fddc-1
0.556
MAR-UCB-fd2e172f-14
0.556
MAR-UCB-fd2e172f-29
0.556
MAR-UCB-fd2e172f-31
0.556
MAR-UCB-fd2e172f-43
0.554
PET-UNK-a7639856-2
0.553
ALP-POS-e6e0c683-2
0.551
MAR-UCB-fd2e172f-28
0.549
EDG-MED-10fcb19e-1
0.548
ALP-POS-5de921e7-5
0.547
ALP-POS-e6e0c683-1
0.545
PET-UNK-0df12184-3
0.545
PET-UNK-5d7c542f-1
0.545
PET-UNK-f4e47ebd-19
0.545
ALP-POS-6f6ae286-3
0.545
EDJ-MED-611d11e7-7
0.545
MAT-POS-24589f88-1
0.545
MAR-UCB-fd2e172f-26
0.545
MAT-POS-96f51285-1
0.545
MAR-UCB-fd2e172f-20
0.540
PET-UNK-b38839dc-19
0.539
EDJ-MED-611d11e7-1
0.539
MAT-POS-96f51285-2
0.539
PET-UNK-f4e47ebd-18
0.539
MAR-UCB-fd2e172f-13
0.539
MAR-UCB-fd2e172f-18
0.539
PET-UNK-b38839dc-20
0.539
ALF-EVA-82cf4849-8
0.538
JOH-UNI-99d163e5-6
0.535
MAR-UCB-fd2e172f-35
0.535
MAR-UCB-fd2e172f-38
0.535
PET-UNK-ee8352fa-2
0.534
PET-UNK-ee8352fa-3
0.534
ALP-POS-5de921e7-2
0.534
PET-UNK-5d7c542f-2
0.534
EDG-MED-10fcb19e-3
0.533
MAR-UCB-fd2e172f-6
0.529
ALP-POS-93b3621f-4
0.529
ALP-POS-93b3621f-3
0.529
MAR-UCB-fd2e172f-30
0.529
EDJ-MED-d2def222-2
0.525
MAR-UCB-fd2e172f-12
0.524
ALP-POS-5de921e7-6
0.521
PET-UNK-a7639856-1
0.519
ALF-EVA-82cf4849-11
0.519
EDJ-MED-6bf93aa8-1
0.519
ALF-EVA-82cf4849-12
0.519
MAR-UCB-fd2e172f-1
0.515
MAR-UCB-fd2e172f-8
0.515
EDJ-MED-1b46f08e-1
0.514
ALF-EVA-82cf4849-13
0.514
MIC-UNK-7f86385f-1
0.514
MAR-UCB-fd2e172f-4
0.510
EDG-MED-10fcb19e-5
0.509
ALP-POS-5de921e7-3
0.505
MAR-UCB-fd2e172f-5
0.505
JOH-UNI-99d163e5-4
0.505
MIC-UNK-7f86385f-2
0.505
PET-UNK-a7639856-3
0.500
EDJ-MED-51d3200d-3
0.500
MAR-UCB-fd2e172f-3
0.500
MAR-UCB-fd2e172f-7
0.495
EDJ-MED-d2def222-1
0.495