Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ccnn2C2CC2)Cc2ccc(Cl)cc21 |
MW: | 471.15 |
Fraction sp3: | 0.23 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 80.12 |
cLogP: | 4.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAT-POS-4223bc15-40
0.762
MAT-POS-be048f2c-1
0.750
MAT-POS-be048f2c-2
0.726
MAT-POS-4223bc15-41
0.723
MAT-POS-be048f2c-4
0.720
MAT-POS-4223bc15-37
0.702
MAT-POS-dd3ad2b5-3
0.694
RAL-THA-6e4c80cf-1
0.694
MAT-POS-4223bc15-19
0.694
MAT-POS-4223bc15-38
0.686
PET-UNK-9b23ef84-2
0.677
MAT-POS-dd3ad2b5-2
0.677
MAT-POS-4223bc15-36
0.676
MAT-POS-4223bc15-17
0.673
MAT-POS-4223bc15-18
0.663
MAT-POS-dd3ad2b5-5
0.657
MAT-POS-4223bc15-39
0.651
MAT-POS-4223bc15-35
0.644
ALF-EVA-0e90125c-1
0.639
RAL-THA-6e4c80cf-2
0.638
MAT-POS-4223bc15-20
0.638
MAT-POS-4223bc15-33
0.632
ALF-EVA-0e90125c-2
0.613
RAL-THA-6e4c80cf-4
0.611
MAT-POS-4223bc15-3
0.610
MAT-POS-dd3ad2b5-1
0.608
BEN-DND-f2e727cd-6
0.608
MAT-POS-4223bc15-21
0.600
EDJ-MED-c40d95bc-2
0.600
MAT-POS-4223bc15-25
0.600
MAT-POS-4223bc15-13
0.598
MAT-POS-24589f88-3
0.596
MAT-POS-24589f88-2
0.596
MAT-POS-dd3ad2b5-4
0.596
VLA-UNK-5b0345c3-2
0.593
MIC-UNK-482af05e-2
0.589
PET-UNK-d61f3ea6-2
0.589
VLA-UNK-5b0345c3-1
0.588
MAT-POS-4223bc15-7
0.587
MAT-POS-4223bc15-15
0.587
RAL-THA-6e4c80cf-3
0.586
PET-UNK-9b23ef84-6
0.586
RAL-THA-952697e1-2
0.586
EDJ-MED-12c4873b-7
0.586
RAL-THA-952697e1-1
0.586
PET-UNK-162c14b2-1
0.585
MAT-POS-61f37a1a-12
0.585
RAL-THA-952697e1-4
0.580
RAL-THA-952697e1-3
0.580
MAT-POS-777f5926-2
0.580
EDJ-MED-12c4873b-5
0.580
MAT-POS-4223bc15-1
0.579
EDJ-MED-e9a22d5d-1
0.579
MAT-POS-4223bc15-6
0.579
BEN-DND-32596b04-7
0.578
MIC-UNK-482af05e-1
0.578
MAT-POS-5cd9ea36-20
0.577
MAT-POS-4223bc15-9
0.577
MAT-POS-61f37a1a-2
0.577
MAT-POS-4223bc15-8
0.575
MAT-POS-4223bc15-30
0.575
JOH-SUS-07b743f6-7
0.575
MAT-POS-4223bc15-26
0.574
MAT-POS-4223bc15-27
0.574
MAT-POS-4223bc15-2
0.574
MAT-POS-4223bc15-23
0.574
MAT-POS-8293a91a-4
0.574
MAT-POS-8293a91a-5
0.574
EDJ-MED-12c4873b-3
0.574
RAL-THA-ee48ba5f-5
0.574
MAT-POS-bf364d7a-7
0.574
ALF-EVA-07677224-7
0.574
MAT-POS-bf364d7a-8
0.574
EDJ-MED-76744c27-4
0.574
MAT-POS-5cd9ea36-2
0.573
PET-UNK-615ad708-5
0.571
PET-UNK-9b23ef84-11
0.571
PET-UNK-d61f3ea6-3
0.571
PET-UNK-615ad708-2
0.571
PET-UNK-ff046148-1
0.571
XIA-UNK-284f966f-1
0.570
ALF-EVA-07677224-4
0.570
JOH-SUS-07b743f6-4
0.570
JOH-SUS-07b743f6-6
0.570
PET-UNK-94036022-1
0.570
PET-UNK-94036022-8
0.570
EDJ-MED-4fff0a85-3
0.569
MAT-POS-bf364d7a-2
0.569
MAT-POS-bf364d7a-1
0.569
BRU-THA-98e973b9-1
0.569
BRU-THA-d60fe444-1
0.569
RAL-THA-ee48ba5f-4
0.569
MAT-UNK-35705829-1
0.568
EDJ-MED-76744c27-3
0.568
ALF-EVA-07677224-2
0.566
MAT-POS-4223bc15-31
0.565
ALF-EVA-07677224-5
0.565
ALP-POS-395d3f9b-1
0.565
MAT-POS-4223bc15-22
0.564
MAT-POS-4223bc15-24
0.564