Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)Cc2ccc(Cl)cc21 |
MW: | 418.12 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 71.26 |
cLogP: | 4.61 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-dd3ad2b5-4
MAT-POS-4223bc15-25
0.708
PET-UNK-5ba9a1cb-1
0.699
MAT-POS-4223bc15-26
0.694
MAT-POS-4223bc15-27
0.694
EDJ-MED-c40d95bc-2
0.691
MAT-POS-61f37a1a-12
0.691
PET-UNK-162c14b2-1
0.691
MAT-POS-4223bc15-21
0.691
PET-UNK-5ba9a1cb-2
0.689
PET-UNK-5ba9a1cb-3
0.689
EDJ-MED-e9a22d5d-1
0.684
EDJ-MED-fa7708b3-2
0.683
MIC-UNK-482af05e-2
0.677
MAT-POS-4223bc15-23
0.677
MAT-POS-8293a91a-4
0.677
RAL-THA-ee48ba5f-5
0.677
MAT-POS-8293a91a-5
0.677
EDJ-MED-fa7708b3-3
0.676
RAL-THA-ee48ba5f-4
0.670
MAT-UNK-35705829-1
0.667
MAT-POS-4223bc15-24
0.663
MIC-UNK-482af05e-1
0.663
MAT-POS-4223bc15-22
0.663
RAL-THA-ee48ba5f-2
0.660
MAT-POS-5cd9ea36-13
0.660
MAT-UNK-f490e871-1
0.660
MAT-POS-4223bc15-28
0.657
EDJ-MED-fa7708b3-1
0.650
RAL-THA-ee48ba5f-1
0.650
RAL-THA-ee48ba5f-6
0.648
DAR-DIA-4987d2cd-1
0.644
MAT-UNK-04ae9652-1
0.644
JOH-UNI-ededfdb6-1
0.644
EDJ-MED-c82a5324-2
0.642
EDJ-MED-c82a5324-3
0.642
PET-UNK-9b23ef84-14
0.638
MAT-POS-5cd9ea36-15
0.638
MAT-POS-4223bc15-17
0.634
EDJ-MED-c40d95bc-1
0.633
MAT-POS-dd3ad2b5-1
0.633
BEN-DND-f2e727cd-6
0.633
CLI-TLC-36f34aa2-1
0.632
MAT-POS-4223bc15-39
0.630
PET-UNK-37251634-1
0.626
PET-UNK-37251634-9
0.626
MAT-POS-4223bc15-18
0.624
MAT-POS-4223bc15-35
0.621
NIR-WEI-dcc3321b-6
0.620
MAT-POS-dd3ad2b5-4
0.620
RAL-THA-6e4c80cf-1
0.620
MAT-POS-24589f88-2
0.620
MAT-POS-4223bc15-19
0.620
MAT-POS-24589f88-3
0.620
MAT-POS-dd3ad2b5-3
0.620
MAT-POS-dd3ad2b5-2
0.620
PET-UNK-9b23ef84-2
0.620
MAT-POS-4223bc15-3
0.618
MAT-POS-4223bc15-6
0.618
RAL-THA-ee48ba5f-3
0.615
EDJ-MED-12c4873b-3
0.612
PET-UNK-d61f3ea6-2
0.612
DAR-DIA-4987d2cd-2
0.610
PET-UNK-9b23ef84-6
0.607
MAT-POS-4223bc15-13
0.606
BRU-THA-d60fe444-1
0.606
EDJ-MED-76744c27-3
0.604
MAT-POS-dd3ad2b5-5
0.602
MAT-POS-4223bc15-1
0.602
RAL-THA-6e4c80cf-2
0.600
MAT-POS-4223bc15-20
0.600
MAT-POS-4223bc15-2
0.596
MAT-POS-61f37a1a-13
0.595
EDJ-MED-009f762b-4
0.595
MAT-POS-5cd9ea36-2
0.594
MAT-POS-5cd9ea36-17
0.594
MAT-POS-4223bc15-5
0.594
MAT-POS-4223bc15-7
0.594
MAT-POS-4223bc15-33
0.594
PET-UNK-af70882d-2
0.593
MAT-POS-4223bc15-34
0.593
MAT-POS-4223bc15-36
0.593
PET-UNK-9b23ef84-11
0.593
ALF-EVA-07677224-4
0.591
BRU-THA-98e973b9-1
0.590
EDJ-MED-12c4873b-1
0.589
MAT-POS-5cd9ea36-24
0.589
MAT-POS-4223bc15-38
0.587
MAT-POS-24589f88-16
0.586
ANN-CHE-e1757302-4
0.586
EDJ-MED-009f762b-1
0.586
EDJ-MED-1981ceba-2
0.585
BEN-DND-32596b04-7
0.585
CLI-TLC-3a13eaf2-1
0.585
PET-UNK-af70882d-3
0.583
MAT-POS-4223bc15-9
0.583
MAT-POS-4223bc15-32
0.583
MAT-POS-5cd9ea36-3
0.583
PET-UNK-af70882d-4
0.583
EDJ-MED-76744c27-5
0.583
MAT-POS-5cd9ea36-20
0.583