Molecular Properties | |
SMILES: | O=C(c1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1 |
MW: | 402.538 |
Fraction sp3: | 0.46 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 53.43 |
cLogP: | 4.5819 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
triple bond
WAR-XCH-bdd24732-43
0.695
WAR-XCH-bdd24732-42
0.647
WAR-XCH-bdd24732-41
0.500
WAR-XCH-b0339bbe-6
0.356
CHR-SOS-b301fc01-1
0.347
WAR-XCH-bdd24732-40
0.341
WAR-XCH-b0339bbe-17
0.337
WAR-XCH-bdd24732-8
0.333
WAR-XCH-72a8c209-7
0.326
WAR-XCH-b0339bbe-21
0.320
WAR-XCH-e55cba98-13
0.318
WAR-XCH-e55cba98-12
0.316
WAR-XCH-79d12f6e-15
0.311
CHR-SOS-6c45c019-1
0.311
WAR-XCH-bdd24732-39
0.311
WAR-XCH-72a8c209-4
0.309
WAR-XCH-b0339bbe-16
0.306
WAR-XCH-e55cba98-4
0.304
WAR-XCH-b0339bbe-13
0.303
WAR-XCH-79d12f6e-16
0.300
WAR-XCH-e55cba98-1
0.297
CHR-SOS-6c45c019-4
0.291
WAR-XCH-bdd24732-9
0.291
WAR-XCH-e55cba98-2
0.289
CHR-SOS-6c45c019-7
0.284
WAR-XCH-bdd24732-21
0.279
CHR-SOS-6c45c019-10
0.277
WAR-XCH-bdd24732-35
0.276
WAR-XCH-e55cba98-8
0.272
WAR-XCH-bdd24732-45
0.268
MIC-SGC-657978c3-8
0.255
MAR-TRE-3159af1a-41
0.250
WAR-XCH-bdd24732-37
0.250
ZAC-WAB-b0242612-1
0.250
WAR-XCH-bdd24732-1
0.250
CHR-SOS-b301fc01-7
0.243
NJA-MAN-b8640440-16
0.243
WAR-XCH-bdd24732-30
0.236
NJA-MAN-b8640440-6
0.235
MIC-SGC-657978c3-6
0.235
NJA-MAN-b8640440-15
0.233
MIC-SGC-657978c3-2
0.230
CHR-SOS-59746812-5
0.230
NJA-MAN-b8640440-21
0.229
WAR-XCH-b0339bbe-9
0.228
NJA-MAN-b8640440-17
0.224
CHR-SOS-b301fc01-6
0.222
NJA-MAN-b8640440-22
0.220
CHR-SOS-f7373dd1-1
0.220
NJA-MAN-b9fb953f-4
0.219
CHR-SOS-54d5cf3e-2
0.218
CHR-SOS-54d5cf3e-6
0.218
GIA-UNK-d2defdc3-2
0.217
AAR-POS-0daf6b7e-22
0.217
CHR-SOS-54d5cf3e-8
0.216
CHR-SOS-b301fc01-4
0.216
NJA-MAN-00c90aa2-60
0.216
WAR-XCH-bdd24732-2
0.216
NJA-MAN-b8640440-29
0.215
NJA-MAN-b8640440-19
0.215
WAR-XCH-72a8c209-6
0.215
WAR-XCH-72a8c209-11
0.215
CHR-SOS-54d5cf3e-4
0.214
WAR-XCH-72a8c209-10
0.213
NJA-MAN-b8640440-23
0.213
CHR-SOS-54d5cf3e-5
0.212
NJA-MAN-b9fb953f-6
0.212
MIC-SGC-657978c3-4
0.212
CHR-SOS-54d5cf3e-7
0.211
NJA-MAN-b8640440-30
0.211
CHR-SOS-59746812-1
0.208
NJA-MAN-b8640440-47
0.208
NJA-MAN-b8640440-48
0.208
DUN-NEW-f8ce3686-16
0.207
BEN-BAS-2a7c309d-1
0.207
DRA-CSI-7ec17797-3
0.207
TRI-UNI-97428359-1
0.206
WAR-XCH-bdd24732-28
0.205
MAT-POS-ea426761-35
0.205
NJA-MAN-00c90aa2-9
0.205
WAR-XCH-bdd24732-29
0.204
MAR-TRE-f6f5f473-53
0.204
DUN-NEW-f8ce3686-15
0.204
TRI-UNI-97428359-3
0.204
MAK-UNK-b2c98f02-3
0.204
NIC-BIO-2722da07-2
0.203
ALE-HEI-f28a35b5-8
0.202
CHR-SOS-70e4c98a-1
0.202
NJA-MAN-b8640440-24
0.202
WAR-XCH-bdd24732-46
0.202
DRA-CSI-7ec17797-6
0.202
BAR-COM-4e090d3a-55
0.202
NJA-MAN-b8640440-5
0.200
WAR-XCH-72a8c209-5
0.200
DUN-NEW-f8ce3686-18
0.200
CHR-SOS-f7373dd1-4
0.200
NJA-MAN-b8640440-20
0.200
NJA-MAN-00c90aa2-68
0.200
MAR-TRE-d0525fbf-78
0.200
MAR-TRE-9d18ae8c-67
0.200