Molecular Properties | |
SMILES: | CC1=CN=CC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(c2ccccc2N([O])O)CC1 |
MW: | 486.597 |
Fraction sp3: | 0.58 |
HBA: | 9 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 109.23 |
cLogP: | 0.306000000000003 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
non_ring_acetal
het-C-het not in ring
Oxygen-nitrogen single bond
Methylendiamines (1)
C, N, O, P and S atoms in unusual valence states
Singel acyclic N-O bonds
acyclic N-C-N
acyclic NO not nitro
Nitrosone_not_nitro
MAT-CRI-b80b8c24-1
0.465
MAT-CRI-b80b8c24-2
0.364
MAK-UNK-acefcb18-14
0.246
SAD-SAT-1f400d17-5
0.241
MAR-TRE-67513f76-5
0.239
MIC-UNK-a28eba03-2
0.239
IND-SYN-6c8299e8-4
0.232
MAR-SOS-82e3a7c7-4
0.231
MAR-SOS-c7881798-7
0.231
MAR-TRE-4b834d9a-32
0.227
AAR-POS-d2a4d1df-6
0.223
MAR-TRE-3e4e6814-10
0.223
JOH-IMS-cc7b4c67-3
0.222
NAU-LAT-ec9c7557-3
0.220
MAR-SOS-82e3a7c7-5
0.217
MAR-SOS-c7881798-10
0.217
SID-ELM-1f105489-2
0.216
SAD-SAT-5b1897b2-10
0.216
AAR-POS-d2a4d1df-28
0.215
JOH-IMS-cc7b4c67-1
0.213
GIA-UNK-20b63697-5
0.212
JAR-KUA-672ec752-3
0.212
AAR-POS-d2a4d1df-20
0.211
MAK-UNK-b1917cc8-2
0.210
MAR-TRE-d0525fbf-97
0.210
DUN-NEW-f8ce3686-3
0.209
MAK-UNK-902cc841-17
0.208
DAR-DIA-03336633-12
0.208
NIC-BIO-174c9b04-1
0.207
SID-ELM-1f105489-3
0.207
JOH-IMS-cc7b4c67-7
0.206
JAR-KUA-672ec752-14
0.205
SID-ELM-1f105489-6
0.205
NJA-MAN-b9fb953f-8
0.203
SAD-SAT-135344c3-7
0.203
BAR-COM-4e090d3a-24
0.203
MAT-POS-b5746674-103
0.203
MAK-UNK-902cc841-6
0.203
MAK-UNK-acefcb18-26
0.202
JAR-KUA-672ec752-11
0.200
GIA-UNK-7337c2f3-7
0.198
ALE-HEI-f28a35b5-16
0.198
AND-WAB-bfd3647f-2
0.198
AAR-POS-0daf6b7e-44
0.198
RAF-UNK-9885c2f5-2
0.197
MAK-UNK-902cc841-14
0.197
MAT-POS-ea426761-45
0.197
LON-WEI-5e7d1b3e-25
0.197
LON-WEI-4d77710c-25
0.197
RED-RED-10c9212c-8
0.197
ALE-HEI-f28a35b5-17
0.196
SCO-VAN-260d9628-1
0.196
DAV-IMP-59dd6621-23
0.196
MAK-UNK-902cc841-5
0.195
MAK-UNK-902cc841-1
0.195
SAD-SAT-89668ff1-1
0.195
LYN-UNI-0d9431a4-4
0.195
RED-RED-10c9212c-41
0.194
NIC-BIO-5044b423-1
0.193
SID-ELM-1f105489-5
0.193
GIA-UNK-7337c2f3-9
0.193
WIL-LEE-23e8b574-5
0.193
MAR-TRE-c8530538-25
0.192
GIA-UNK-20b63697-3
0.191
MAR-TRE-9c797165-52
0.191
MAK-UNK-af83ef51-2
0.191
JON-UIO-066ce08b-3
0.190
SID-ELM-1f105489-1
0.190
SID-ELM-1f105489-9
0.190
SID-ELM-1f105489-8
0.190
NIC-BIO-2722da07-2
0.189
UNK-UNK-2ede4078-27
0.189
MAK-UNK-b1d4dcd7-6
0.189
MAR-TRE-f5c2d31c-58
0.189
MAT-POS-ea426761-99
0.189
NIC-BIO-174c9b04-3
0.189
NJA-MAN-b8640440-32
0.189
MAK-UNK-b1917cc8-3
0.188
NIC-BIO-174c9b04-2
0.188
DAV-IMP-59dd6621-18
0.188
NIM-UNI-13494739-6
0.188
MAK-UNK-3d7e3904-2
0.188
NIC-UNI-f08e2453-1
0.188
SEL-UNI-cd366922-5
0.188
RED-RED-10c9212c-5
0.188
DOU-UNK-b5326f8f-6
0.188
ALE-SYG-bac15da4-1
0.187
MIH-UNI-e573136b-7
0.186
SID-ELM-1f105489-4
0.186
DAR-DIA-3e9bbd81-11
0.186
GIA-UNK-20b63697-6
0.186
BEN-DND-6de5dfa0-13
0.185
BEN-DND-93268d01-12
0.185
THO-SYG-f9b2970d-3
0.185
MAR-TRE-74c6519b-13
0.185
MAR-TRE-67513f76-40
0.185
AAR-POS-d2a4d1df-24
0.185
MAR-TRE-6a44bbf2-92
0.185
SID-ELM-1f105489-7
0.185
MAR-LAB-ff9967db-22
0.185