Molecular Properties | |
SMILES: | COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1 |
MW: | 439.943 |
Fraction sp3: | 0.33 |
HBA: | 3 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 74.43 |
cLogP: | 3.568 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
DAR-DIA-caba39e3-5
0.755
DAR-DIA-caba39e3-6
0.755
DAR-DIA-caba39e3-11
0.600
JOH-MSK-2d8052dc-1
0.592
NIR-THE-c331be7a-3
0.585
DAR-DIA-caba39e3-3
0.560
DAR-DIA-caba39e3-9
0.515
DAR-DIA-caba39e3-10
0.486
DAR-DIA-caba39e3-2
0.465
DAR-DIA-fb20be43-14
0.462
MIH-UNI-e573136b-9
0.439
NIR-THE-c331be7a-4
0.439
TAM-UNI-d1c3dd9f-11
0.431
AAR-POS-0daf6b7e-14
0.426
NIR-THE-c331be7a-6
0.424
DAR-DIA-caba39e3-7
0.419
DAR-DIA-caba39e3-8
0.419
DAR-DIA-caba39e3-1
0.410
TAM-UNI-d1c3dd9f-10
0.409
NIR-THE-c331be7a-2
0.402
NIR-THE-c331be7a-1
0.396
MAK-UNK-ec98eaf6-33
0.393
NIR-THE-0d6461ce-2
0.387
JOK-SYG-b9f02a42-3
0.386
NIR-THE-0d6461ce-3
0.384
NAU-LAT-81109c57-6
0.382
DAR-DIA-caba39e3-13
0.380
JOK-SYG-b9f02a42-2
0.377
JAR-IMP-ed466bb3-2
0.374
JOK-SYG-b9f02a42-1
0.372
DUN-NEW-f8ce3686-24
0.369
NAU-LAT-f723e322-1
0.369
DAR-DIA-fb20be43-11
0.369
STU-CHA-bc0a9883-1
0.369
DAR-DIA-fb20be43-15
0.369
JOK-SYG-302da050-1
0.369
TAM-UNI-d1c3dd9f-8
0.368
MAK-UNK-10799360-31
0.366
DAR-DIA-caba39e3-12
0.366
PAU-WEI-b9b69149-7
0.364
NIR-THE-c331be7a-5
0.363
MIH-UNI-e573136b-12
0.363
TAM-UNI-d1c3dd9f-3
0.363
MAK-UNK-ec98eaf6-47
0.362
JAN-LUN-04aedcc0-6
0.362
MED-COV-4280ac29-21
0.359
MAK-UNK-ec98eaf6-8
0.358
MAK-UNK-ec98eaf6-34
0.356
TAM-UNI-d1c3dd9f-7
0.356
IND-SYN-6c8299e8-3
0.355
GAB-REV-4a4e2ff3-6
0.355
HAN-NEW-5f56c3bc-4
0.352
MAK-UNK-ec98eaf6-41
0.352
DAV-CRI-3fe943ba-1
0.351
ALE-ACE-2610ee4d-1
0.350
MAR-UCB-195bc32d-21
0.350
JOH-MSK-35a8745a-1
0.350
DAV-CRI-3fe943ba-2
0.348
PAU-WEI-b9b69149-8
0.347
SAL-INS-1c7a5a55-1
0.336
SAL-INS-1c7a5a55-3
0.336
PAU-WEI-b9b69149-9
0.336
MAK-UNK-ec98eaf6-54
0.333
DUN-NEW-f8ce3686-21
0.333
PAU-WEI-f734c343-1
0.333
GAB-REV-4a4e2ff3-13
0.331
MAK-UNK-be5ffcbc-6
0.330
GAB-REV-4a4e2ff3-21
0.327
GAB-REV-4a4e2ff3-16
0.325
DOU-UNK-b5326f8f-14
0.325
GAB-REV-4a4e2ff3-8
0.325
NAU-LAT-81109c57-3
0.325
MAK-UNK-be5ffcbc-9
0.324
MIH-UNI-e573136b-15
0.321
JOK-SYG-b7365cd7-1
0.321
MIH-UNI-e573136b-10
0.321
MAK-UNK-ec98eaf6-55
0.321
MAK-UNK-10572812-12
0.318
MIH-UNI-e573136b-11
0.318
MAK-UNK-702fb7d3-14
0.317
NAU-LAT-81109c57-5
0.316
PAT-UNK-b2d83456-5
0.316
JOH-MSK-d60b0211-1
0.316
TAM-UNI-c140e31a-16
0.316
PAT-UNK-b2d83456-4
0.315
THO-SYG-4e0386bb-1
0.315
ROB-UNI-b2e39629-7
0.315
MAK-UNK-702fb7d3-12
0.315
GAB-REV-4a4e2ff3-18
0.314
ROB-UNI-b2e39629-6
0.311
GAB-REV-4a4e2ff3-15
0.311
MAK-UNK-be5ffcbc-5
0.310
SAM-UNK-903735bd-1
0.310
DUN-NEW-f8ce3686-11
0.310
LON-WEI-af038623-6
0.310
MAK-UNK-ec98eaf6-56
0.309
MAK-UNK-702fb7d3-13
0.308
NAU-LAT-f723e322-2
0.308
JOH-MSK-a63bdd1d-1
0.308
HAN-NEW-5f56c3bc-2
0.306