Molecular Properties | |
SMILES: | [N]c1sccc1CN(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 |
MW: | 395.06 |
Fraction sp3: | 0.11 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 73.32 |
cLogP: | 4.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
C, N, O, P and S atoms in unusual valence states
PET-UNK-b75fdf9f-1
PET-UNK-b75fdf9f-1
0.671
ALP-POS-d2866bdf-1
0.544
RAL-THA-4a5dabff-1
0.540
DAR-DIA-093892e4-7
0.533
ALP-POS-bad7201a-15
0.533
ALP-POS-6d04362c-2
0.533
CHO-MSK-00c5269a-3
0.533
CHO-MSK-00c5269a-1
0.533
ALP-POS-c59291d4-4
0.533
ALP-POS-c0c213c9-6
0.532
DAR-DIA-093892e4-11
0.532
ALP-POS-c59291d4-1
0.527
ALP-POS-bad7201a-5
0.527
PET-UNK-1901c25b-2
0.521
DAR-DIA-093892e4-12
0.521
RUT-UNI-630c5802-27
0.521
RUT-UNI-630c5802-26
0.516
CHO-MSK-00c5269a-2
0.516
RUT-UNI-630c5802-24
0.516
ALP-POS-87c86d55-1
0.511
ALP-POS-c59291d4-2
0.510
ALP-POS-6d04362c-1
0.506
ROB-IMP-e811baff-1
0.500
ALP-POS-c59291d4-3
0.495
ALP-POS-6d04362c-3
0.495
ALP-POS-6d04362c-4
0.495
RAL-THA-4a5dabff-3
0.495
RUT-UNI-630c5802-1
0.490
DAR-DIA-093892e4-2
0.490
RAL-THA-4a5dabff-2
0.490
VLA-UCB-34f3ed0c-2
0.490
CHO-MSK-00c5269a-5
0.485
CHO-MSK-00c5269a-4
0.485
DAR-DIA-093892e4-3
0.485
DAR-DIA-093892e4-6
0.485
ALP-POS-75715966-5
0.485
ALP-POS-87c86d55-2
0.480
ALP-POS-bad7201a-14
0.479
PET-UNK-7374c256-2
0.479
PET-UNK-1901c25b-3
0.479
PET-UNK-b75fdf9f-2
0.474
DAR-DIA-093892e4-10
0.471
DAR-DIA-093892e4-5
0.469
ALP-POS-c0c213c9-18
0.469
DAR-DIA-093892e4-1
0.465
RUT-UNI-630c5802-25
0.463
RUT-UNI-630c5802-9
0.462
ALP-POS-6d04362c-5
0.459
MAT-POS-06036648-1
0.457
RAL-THA-4a5dabff-8
0.456
DAR-DIA-093892e4-8
0.456
EDJ-MED-06d94977-2
0.456
ALP-POS-75715966-1
0.455
MAD-UNK-b1ea4171-1
0.455
MAD-UNK-84a4f939-1
0.455
DAR-DIA-093892e4-9
0.451
MAT-POS-ffe83904-1
0.450
ALP-POS-c0c213c9-15
0.449
MAT-POS-06036648-5
0.448
DAR-DIA-093892e4-4
0.438
ALP-POS-7c842ab8-1
0.437
RUT-UNI-630c5802-23
0.436
RUT-UNI-630c5802-17
0.433
MAT-POS-06036648-3
0.431
RUT-UNI-630c5802-22
0.430
RUT-UNI-630c5802-5
0.430
MAR-LAB-ca4662a6-7
0.429
RUT-UNI-630c5802-13
0.426
RUT-UNI-630c5802-21
0.424
RUT-UNI-630c5802-20
0.424
RUT-UNI-630c5802-18
0.418
HOL-KAN-828c7b64-1
0.418
MAR-LAB-ff9967db-30
0.417
EDJ-MED-06d94977-1
0.415
RUT-UNI-630c5802-19
0.414
DAR-DIA-667e571f-7
0.407
UNK-UNK-2ede4078-81
0.406
UNK-UNK-2ede4078-94
0.404
HOL-KAN-47917554-1
0.404
MAT-POS-06036648-2
0.398
ALP-POS-c0c213c9-3
0.396
MAT-POS-bfb445d4-1
0.396
BEN-DND-02317c5c-12
0.396
BEN-DND-61647d40-12
0.396
MAT-POS-3b92565d-14
0.396
ALP-POS-c0c213c9-13
0.394
AAR-POS-8a4e0f60-8
0.390
MAT-POS-06036648-6
0.390
WIL-UNI-2e73223c-2
0.389
VLA-UCB-05e51b3f-8
0.386
VLA-UCB-50c39ae8-5
0.386
DAR-DIA-667e571f-4
0.382
MAR-LAB-ca4662a6-8
0.380
MAT-POS-06036648-4
0.378
UNK-UNK-2ede4078-29
0.378
DAR-DIA-667e571f-2
0.377
UNK-UNK-2ede4078-8
0.376
ANT-DIA-62e4526e-1
0.371
DAR-DIA-667e571f-3
0.371
MAT-POS-3b92565d-13
0.368