Molecular Properties | |
SMILES: | COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21 |
MW: | 289.18 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 56.15 |
cLogP: | 2.14 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4969371304 |
MolPort: | MolPort-010-902-384 |
dyes5A(27)
MAR-TRE-3159af1a-100
0.710
MAR-TRE-3159af1a-14
0.671
MAR-TRE-3159af1a-73
0.671
MAR-TRE-3159af1a-4
0.662
MAR-TRE-3159af1a-85
0.654
MAR-TRE-3159af1a-49
0.653
MAR-TRE-3159af1a-18
0.636
MAR-TRE-3159af1a-22
0.633
MAR-TRE-3159af1a-5
0.628
MAR-TRE-3159af1a-46
0.622
MAR-TRE-3159af1a-47
0.613
MAR-TRE-3159af1a-59
0.590
MAR-TRE-3159af1a-98
0.579
MAR-TRE-3159af1a-94
0.566
MAR-TRE-3159af1a-27
0.518
MAR-TRE-3159af1a-34
0.518
MAR-TRE-3159af1a-3
0.494
MAR-TRE-3159af1a-68
0.494
MAR-TRE-3159af1a-55
0.489
MAR-TRE-3159af1a-30
0.489
MAR-TRE-3159af1a-12
0.484
MAR-TRE-3159af1a-64
0.479
MAR-TRE-3159af1a-25
0.478
MAR-TRE-3159af1a-38
0.478
MAR-TRE-3159af1a-15
0.473
MAR-TRE-3159af1a-97
0.344
MAR-TRE-3159af1a-96
0.337
MAR-TRE-3159af1a-53
0.312
MAR-TRE-9c797165-15
0.304
BAR-COM-0f94fc3d-57
0.301
MAR-TRE-9c797165-97
0.301
MAR-TRE-d0525fbf-23
0.300
MAR-TRE-4b834d9a-39
0.295
MAR-TRE-4b834d9a-8
0.289
MAR-TRE-b77b7921-11
0.289
MAR-TRE-b77b7921-54
0.287
MAR-TRE-9c797165-25
0.284
MAR-TRE-7f7bb9f0-39
0.283
MAR-TRE-4b834d9a-3
0.280
MAR-TRE-d0525fbf-28
0.280
MAR-TRE-7f7bb9f0-17
0.274
MAR-TRE-7f7bb9f0-78
0.274
MAR-TRE-9c797165-74
0.273
DUN-NEW-f8ce3686-7
0.271
MAR-TRE-67513f76-2
0.271
MAR-TRE-74c6519b-73
0.271
MAR-TRE-4b834d9a-7
0.271
MAR-TRE-3159af1a-57
0.270
MAR-TRE-4b834d9a-55
0.268
MAR-TRE-74c6519b-5
0.267
MAR-TRE-3159af1a-8
0.267
MAR-TRE-4b834d9a-99
0.265
MAR-TRE-f6f5f473-66
0.263
MAR-TRE-d0525fbf-24
0.262
MAR-TRE-d0525fbf-43
0.260
MAR-TRE-74c6519b-25
0.260
MAR-TRE-4b834d9a-2
0.260
SID-ELM-1f105489-6
0.258
MAR-TRE-3159af1a-33
0.258
DUN-NEW-f8ce3686-9
0.257
MAR-TRE-3e4e6814-21
0.257
MAR-TRE-04c86cea-12
0.257
MAR-TRE-74c6519b-7
0.257
MAR-TRE-d0525fbf-22
0.257
NIC-BIO-25446079-3
0.255
MAR-TRE-04c86cea-33
0.255
MAR-TRE-9c797165-18
0.253
MAR-TRE-74c6519b-78
0.253
MAR-TRE-3e4e6814-18
0.253
MAR-TRE-74c6519b-6
0.252
MAR-TRE-74c6519b-9
0.252
MAR-TRE-04c86cea-70
0.252
MAR-TRE-d0525fbf-39
0.252
MAR-TRE-7f7bb9f0-87
0.250
MAR-TRE-9c797165-17
0.250
MAR-TRE-d0525fbf-38
0.250
MAR-TRE-b77b7921-4
0.250
MAR-TRE-3e4e6814-1
0.250
MAR-TRE-3e4e6814-5
0.250
MAR-TRE-f6f5f473-61
0.248
MAR-TRE-7f7bb9f0-83
0.248
MAR-TRE-3e4e6814-7
0.248
MAR-TRE-9c797165-78
0.248
MAR-TRE-7f7bb9f0-85
0.247
MAR-TRE-3e4e6814-2
0.245
MAR-TRE-74c6519b-77
0.245
MAR-TRE-b77b7921-48
0.245
MAR-TRE-7f7bb9f0-7
0.245
MAR-TRE-d0525fbf-79
0.245
MAR-TRE-04c86cea-73
0.245
MAR-TRE-3e4e6814-12
0.245
MAR-TRE-67513f76-18
0.245
AAR-UNI-c25c2f1e-101
0.245
MAR-TRE-b77b7921-10
0.243
MAR-TRE-d0525fbf-5
0.243
MAR-TRE-74c6519b-8
0.243
MAR-TRE-f6f5f473-34
0.243
MAR-TRE-f6f5f473-55
0.243
MAR-TRE-c8530538-37
0.243
MAR-TRE-67513f76-27
0.242