Molecular Properties | |
SMILES: | C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C |
MW: | 437.975 |
Fraction sp3: | 0.38 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 63.05 |
cLogP: | 4.70042 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
PAU-UNI-b33c5197-1
0.617
IND-SYN-6c8299e8-1
0.368
AAR-POS-d2a4d1df-30
0.364
TAT-ENA-80bfd3e5-13
0.364
BEN-DND-6de5dfa0-16
0.346
NIR-THE-b7e8e081-2
0.346
SAM-UNK-2684b532-10
0.339
WAR-XCH-bdd24732-16
0.328
ALE-HEI-f28a35b5-17
0.314
SCO-VAN-260d9628-1
0.314
MAK-UNK-6ca90168-26
0.312
NAU-LAT-3f5f3993-2
0.308
MAT-POS-590ac91e-5
0.308
SAM-UNK-2684b532-9
0.305
TRY-UNI-714a760b-10
0.305
EDG-MED-0da5ad92-4
0.305
ALE-HEI-f28a35b5-6
0.305
SEL-UNI-49ab05bd-6
0.303
EDG-MED-0da5ad92-9
0.303
NAU-LAT-3f5f3993-1
0.302
SAD-SAT-7d5528d9-7
0.300
NIR-THE-b7e8e081-1
0.300
MAT-POS-590ac91e-19
0.298
MAT-POS-590ac91e-18
0.298
EDJ-MED-3c65e9ce-4
0.296
GAB-REV-70cc3ca5-23
0.296
ERI-UCB-5b47150d-6
0.295
TRY-UNI-714a760b-11
0.295
ALE-HEI-f28a35b5-7
0.295
ALP-POS-90c18d1d-1
0.294
NAU-LAT-3f5f3993-10
0.294
MAT-POS-590ac91e-14
0.294
GAB-REV-70cc3ca5-4
0.293
BEN-DND-09b88bf4-5
0.292
BEN-DND-93268d01-9
0.292
BEN-DND-93268d01-11
0.292
BEN-DND-6de5dfa0-6
0.292
GAB-REV-70cc3ca5-3
0.292
BEN-DND-93268d01-2
0.291
BEN-DND-6de5dfa0-5
0.291
PET-SGC-01d224dd-1
0.290
TRY-UNI-9f475305-5
0.290
SEA-TRI-f744d433-1
0.290
MAT-POS-590ac91e-24
0.290
BEN-DND-93268d01-3
0.290
MAT-POS-590ac91e-10
0.290
TRY-UNI-9f475305-9
0.289
MAK-UNK-6ca90168-27
0.289
BEN-DND-09b88bf4-2
0.288
BEN-DND-03406596-7
0.288
BEN-DND-6de5dfa0-1
0.288
ANU-UNK-2781581f-1
0.288
RED-SAT-26a928c9-1
0.288
SAM-UNK-2684b532-8
0.288
SEL-UNI-49ab05bd-7
0.288
TRY-UNI-714a760b-16
0.287
BEN-DND-93268d01-8
0.287
EDJ-MED-3c65e9ce-1
0.287
BEN-DND-6de5dfa0-10
0.287
ASH-UNK-40b46b30-11
0.287
GAB-REV-70cc3ca5-9
0.287
DAR-DIA-0cde14eb-16
0.287
ALP-POS-f13221e1-4
0.286
BEN-DND-6de5dfa0-13
0.286
EDG-MED-0da5ad92-5
0.286
BEN-DND-93268d01-12
0.286
AAR-UNI-c25c2f1e-32
0.286
BEN-DND-09b88bf4-6
0.286
BEN-DND-6de5dfa0-7
0.286
WAR-XCH-bdd24732-20
0.286
CHA-KIN-f512e507-2
0.285
CHR-SOS-e960e883-5
0.285
PET-SGC-a8a902d9-1
0.285
JAN-GHE-83b26c96-8
0.284
MAK-UNK-6ca90168-24
0.284
ERI-UCB-5b47150d-4
0.284
MIC-UNK-ea979c74-2
0.283
BEN-DND-6de5dfa0-14
0.283
BEN-DND-22e6b372-2
0.283
AHN-SAT-202241f6-1
0.283
MAT-POS-590ac91e-7
0.283
TRY-UNI-714a760b-17
0.283
MAT-POS-136e7878-1
0.282
WAR-XCH-e55cba98-11
0.282
GAB-REV-70cc3ca5-19
0.282
BEN-DND-09b88bf4-1
0.282
BEN-DND-6de5dfa0-2
0.282
BEN-DND-93268d01-4
0.282
BEN-DND-22e6b372-4
0.282
ALP-POS-95b75b4d-1
0.282
ALE-HEI-f28a35b5-12
0.282
PET-SGC-05cff2e1-1
0.281
SEL-UNI-49ab05bd-4
0.281
VLA-UCB-05e51b3f-2
0.281
NAU-LAT-a5c7d7cb-3
0.281
BEN-DND-6de5dfa0-15
0.281
ABI-SAT-4d06482b-1
0.280
MAT-POS-590ac91e-23
0.280
MAT-POS-590ac91e-22
0.280
DAR-DIA-6a508060-12
0.280