Molecular Properties | |
SMILES: | COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1 |
MW: | 310.14 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 71.11 |
cLogP: | 2.56 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-85681e92-10
0.700
MAR-UCB-195bc32d-23
0.582
MAR-TRE-be9ff7d2-73
0.550
ALE-ACE-2610ee4d-1
0.534
MAR-UCB-195bc32d-21
0.534
JOH-MSK-35a8745a-1
0.534
JOH-MSK-a63bdd1d-7
0.515
MAR-TRE-85681e92-20
0.494
DAR-DIA-eace69ff-35
0.478
MAR-UNI-9ca61fdc-1
0.474
MAR-TRE-c317dd82-38
0.455
MAR-TRE-d3c2bf0e-32
0.444
JOH-MSK-a63bdd1d-5
0.393
MAR-TRE-4f39ef4a-34
0.376
MAR-TRE-be9ff7d2-7
0.370
JOH-MSK-a63bdd1d-9
0.368
MAR-UCB-195bc32d-19
0.368
SAN-PRS-3c4a6997-4
0.358
MAR-TRE-85681e92-77
0.348
ANT-OPE-47f3bb65-4
0.346
MAR-TRE-c317dd82-56
0.344
MAR-TRE-85681e92-60
0.341
MAR-TRE-92684b97-67
0.333
JOH-MSK-a63bdd1d-6
0.333
MAR-TRE-85681e92-45
0.330
TOM-OIS-cbf37265-2
0.329
ANT-OPE-47f3bb65-1
0.329
LON-WEI-b8d98729-34
0.329
MAR-UCB-195bc32d-16
0.329
JOH-MSK-a63bdd1d-4
0.329
MAR-TRE-85681e92-38
0.326
ANT-OPE-47f3bb65-5
0.325
AAR-POS-d2a4d1df-2
0.325
MAR-TRE-be9ff7d2-10
0.319
ANT-OPE-47f3bb65-2
0.318
MAR-TRE-85681e92-55
0.316
MAR-TRE-85681e92-68
0.315
ANT-OPE-47f3bb65-3
0.314
SAN-PRS-3c4a6997-1
0.310
MAR-TRE-4f781e27-26
0.309
MAR-TRE-85681e92-33
0.308
NAU-LAT-81109c57-1
0.300
MAT-GIT-deadff56-1
0.299
MAK-UNK-be5ffcbc-8
0.299
DUN-NEW-f8ce3686-12
0.299
JOH-MEM-4bb7e4cc-1
0.299
MAR-UCB-195bc32d-20
0.299
ALP-POS-a3de0cb1-15
0.296
MAR-TRE-85681e92-69
0.296
MAR-TRE-85681e92-53
0.295
MAR-TRE-3724962b-25
0.292
MAR-TRE-04c86cea-51
0.290
MAR-TRE-3724962b-29
0.290
MAR-UCB-195bc32d-4
0.289
NAU-LAT-81109c57-8
0.289
ABI-SAT-30e287c1-2
0.286
MAT-POS-b5746674-65
0.284
JOH-MSK-a63bdd1d-1
0.284
MAR-TRE-4f781e27-82
0.281
MAR-TRE-fffca54f-95
0.281
JOH-MSK-a63bdd1d-2
0.280
WIL-LEE-364b6ea8-13
0.280
MAK-UNK-37f1d6fa-6
0.279
SCO-VAN-260d9628-5
0.279
MAK-UNK-37f1d6fa-3
0.278
MAR-TRE-8190bb11-77
0.278
MAK-UNK-37f1d6fa-2
0.276
MAR-TRE-4f781e27-20
0.274
MAR-TRE-799db12b-90
0.274
MAK-UNK-37f1d6fa-7
0.273
MAK-UNK-be5ffcbc-7
0.273
MAR-TRE-92684b97-14
0.272
MAR-TRE-d3c2bf0e-19
0.272
MAR-TRE-4f781e27-56
0.269
MAR-TRE-e82e6c98-51
0.268
MAK-UNK-be5ffcbc-1
0.268
MAR-TRE-799db12b-94
0.267
MAR-TRE-92684b97-73
0.266
MAR-TRE-8190bb11-38
0.266
JOH-MSK-a63bdd1d-10
0.266
JOH-MEM-5e386bbd-7
0.266
MAR-TRE-4f781e27-69
0.265
MAR-TRE-66ac689e-57
0.264
KEI-TRE-d5e2018a-64
0.262
AUS-ARG-7cfdce8f-4
0.262
SAN-PRS-3c4a6997-2
0.262
JOH-MEM-5e386bbd-4
0.261
MAR-TRE-799db12b-50
0.261
MAR-TRE-8190bb11-58
0.261
MAR-TRE-a9136c7b-78
0.260
MAR-TRE-85681e92-91
0.259
MAR-TRE-92684b97-77
0.258
MAR-TRE-66ac689e-18
0.258
MAR-TRE-4f781e27-37
0.258
MAR-TRE-66ac689e-97
0.258
MAR-TRE-85681e92-64
0.258
NAU-LAT-81109c57-4
0.257
MAR-TRE-799db12b-12
0.257
FRA-LAB-04e32718-1
0.257
ALP-POS-8ed8d9ec-2
0.257