Molecular Properties | |
SMILES: | COCCn1cc(CCNC(=O)C(C)C)c2cccnc21 |
MW: | 289.18 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 56.15 |
cLogP: | 2.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8073612653 |
MolPort: | MolPort-010-902-967 |
dyes5A(27)
MAR-TRE-3159af1a-98
0.779
MAR-TRE-3159af1a-27
0.716
MAR-TRE-3159af1a-34
0.716
MAR-TRE-3159af1a-3
0.679
MAR-TRE-3159af1a-68
0.679
MAR-TRE-3159af1a-25
0.675
MAR-TRE-3159af1a-38
0.654
MAR-TRE-3159af1a-30
0.646
MAR-TRE-3159af1a-15
0.643
MAR-TRE-3159af1a-55
0.643
MAR-TRE-3159af1a-12
0.639
MAR-TRE-3159af1a-64
0.609
MAR-TRE-3159af1a-100
0.608
MAR-TRE-3159af1a-13
0.566
MAR-TRE-3159af1a-14
0.557
MAR-TRE-3159af1a-73
0.557
MAR-TRE-3159af1a-5
0.542
MAR-TRE-3159af1a-4
0.536
MAR-TRE-3159af1a-18
0.530
MAR-TRE-3159af1a-22
0.529
MAR-TRE-3159af1a-49
0.524
MAR-TRE-3159af1a-46
0.506
MAR-TRE-3159af1a-85
0.494
MAR-TRE-3159af1a-97
0.494
MAR-TRE-3159af1a-47
0.494
MAR-TRE-3159af1a-59
0.478
MAR-TRE-3159af1a-96
0.459
MAR-TRE-3159af1a-53
0.398
MAR-TRE-7f7bb9f0-39
0.308
DUN-NEW-f8ce3686-6
0.305
MAR-TRE-9c797165-74
0.296
DUN-NEW-f8ce3686-5
0.292
DUN-NEW-f8ce3686-8
0.290
MAR-TRE-3e4e6814-18
0.289
MAR-TRE-9c797165-78
0.283
MAR-TRE-3159af1a-57
0.280
PET-SGC-708ec5d8-1
0.278
MAR-TRE-3e4e6814-90
0.277
DUN-NEW-f8ce3686-13
0.276
MAR-TRE-9c797165-17
0.275
NIC-BIO-3276ca7f-6
0.275
MAR-TRE-4b834d9a-8
0.273
LON-WEI-4d77710c-48
0.271
LON-WEI-5e7d1b3e-48
0.271
DUN-NEW-f8ce3686-7
0.269
MAR-TRE-67513f76-18
0.268
TAM-UNI-d1c3dd9f-24
0.266
MAR-TRE-4b834d9a-39
0.265
MAR-TRE-4b834d9a-55
0.265
MAR-TRE-4b834d9a-3
0.265
MAR-TRE-d0525fbf-28
0.265
SAN-PRS-3c4a6997-3
0.264
MAR-TRE-d0525fbf-23
0.260
MAR-UCB-195bc32d-13
0.259
MAR-TRE-7f7bb9f0-17
0.258
BAR-COM-0f94fc3d-57
0.258
MAR-TRE-b77b7921-54
0.258
MAR-TRE-d0525fbf-43
0.257
MAR-TRE-4b834d9a-2
0.257
MAR-TRE-3159af1a-69
0.257
MAR-TRE-3159af1a-84
0.257
MAR-TRE-9c797165-25
0.257
MAR-TRE-3e4e6814-72
0.257
MAR-TRE-4b834d9a-10
0.257
MAR-TRE-67513f76-50
0.255
MAR-TRE-d0525fbf-6
0.255
MAK-UNK-b1917cc8-5
0.253
TRY-UNI-1fd04853-5
0.253
MAR-TRE-4b834d9a-95
0.253
NIC-BIO-3276ca7f-1
0.253
NIC-BIO-3276ca7f-4
0.253
ROB-UNI-b2e39629-11
0.252
LON-WEI-5e7d1b3e-16
0.252
LON-WEI-4d77710c-16
0.252
MAT-POS-b5746674-109
0.252
MAT-POS-2492181e-11
0.252
MAR-TRE-4b834d9a-12
0.252
MAK-UNK-10572812-14
0.252
MAR-TRE-4b834d9a-99
0.250
MAR-TRE-d0525fbf-12
0.248
TAM-UNI-d1c3dd9f-20
0.248
MAR-TRE-b77b7921-11
0.248
LON-WEI-b2874fec-20
0.247
TAM-UNI-d1c3dd9f-23
0.247
MAR-TRE-04c86cea-58
0.245
MAR-TRE-f6f5f473-61
0.245
LON-WEI-4d77710c-51
0.245
LON-WEI-5e7d1b3e-51
0.245
NIC-BIO-3276ca7f-5
0.245
MAR-TRE-7f7bb9f0-85
0.245
MAT-POS-b5746674-31
0.245
NIC-BIO-174c9b04-1
0.245
JOH-MSK-ec639444-3
0.244
ANT-OPE-81f9835f-1
0.244
MAR-TRE-d0525fbf-79
0.243
MAR-TRE-b77b7921-2
0.243
DUN-NEW-f8ce3686-9
0.243
MAR-TRE-4b834d9a-25
0.243
ROB-UNI-b2e39629-8
0.242
MAR-TRE-9c797165-45
0.242