Molecule Details

MAK-UNK-acefcb18-16 View Submission
CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1
Molecular Properties
SMILES:
CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1
MW: 320.433
Fraction sp3: 0.61
HBA: 4
HBD: 2
Rotatable Bonds: 7
TPSA: 61.8
cLogP: 2.07292
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

acyclic N-C-N

Long aliphatic chain

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

View

Cc1ccc(OCCC(NC(=O)c2ccc(C=O)cc2)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-18
0.649

View
Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-17
0.567

View
CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.394

View
CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.367

View
Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.344

View
Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.333

View
Cc1ccc(OCCC(O)c2ccsc2)cc1

MAK-UNK-acefcb18-2
0.325

View
Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.319

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.309

View
Cc1ccc(OCC(=O)N2CCN([C@H](C)CNCCCO)CC2)cc1

JOH-IMS-cc7b4c67-2
0.308

View
Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1

MAK-UNK-acefcb18-21
0.306

View
Cc1ccc(OC2CCC(N3CCC(O)CC3)CC2)cc1

MAK-UNK-acefcb18-19
0.304

View
CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.303

View
Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.299

View
Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.295

View
Cc1ccc(OCC(=O)N2CCN([C@H](C)CSC3CCCC3)CC2)cc1

JOH-IMS-cc7b4c67-6
0.287

View
Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.279

View
Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1

SAD-SAT-cefd50cc-7
0.277

View
CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.274

View
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.273

View
Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.271

View
CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.268

View
O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.259

View
Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-11
0.258

View
Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.256

View
Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1

MAT-POS-b5746674-74
0.256

View
Cc1ccc(OCC(N)C(=O)c2ccsc2)cc1

MAK-UNK-acefcb18-1
0.253

View
Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1

JOH-IMS-cc7b4c67-4
0.253

View
CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.250

View
Cc1ccc(OCC(=O)N2CCN([C@@]3(CCC(C)C)CCCOC3)CC2)cc1

JOH-IMS-cc7b4c67-8
0.248

View
Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.247

View
CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.247

View
Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.245

View
Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.245

View
Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1

DOU-UNK-b5326f8f-19
0.242

View
Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1

LOR-NOR-30067bb9-5
0.242

View
Cc1ccc(OCCCCC2NCC(c3cc(C)cc(CN4CCN(C(=O)CCl)CC4)c3)CC2=O)cc1

MAK-UNK-af83ef51-33
0.241

View
CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1

CLI-TLC-0b41e95c-1
0.240

View
Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.238

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1

DAN-MCD-881986d8-1
0.238

View
CC(=O)N1CCN(C(O)c2cccs2)CC1CNS(=O)(=O)c1ccc(C)cc1

DOU-UNK-b5326f8f-6
0.235

View
NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1

MAK-UNK-e4a48a85-13
0.235

View
Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.235

View
CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.234

View
COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1

MAR-TRE-04c86cea-57
0.234

View
CCC(=O)NC(N)c1ccc2c(c1)N(C)CCC2

MAK-UNK-53da93bf-3
0.233

View
Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.233

View
Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-1
0.233

View
Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.233

View
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.233

View
Cc1ccc(OCC(=O)N2CCN(CCCCC(=O)Nc3cnccc3C)CC2)cc1

PET-SGC-fedd1f79-1
0.231

View
Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1

PET-SGC-ae7b447e-1
0.231

View
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.231

View
Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.230

View
Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-1
0.229

View
Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)c(F)c2)cc1

RED-RED-10c9212c-20
0.227

View
Cc1ccc(OCC(=O)N2CCN(CCN3CCN(CCC4CN=C5N=CC=CC54)CC3)CC2)cc1

WIL-WAB-1289c0dd-1
0.227

View
CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.227

View
Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.226

View
CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.225

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.225

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.225

View
O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.224

View
Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.222

View
C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-13
0.222

View
CCC(C(=O)O)N1CCCC(NC(=O)c2ccc3ccccc3c2)C1

RED-RED-10c9212c-36
0.222

View
Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-2
0.222

View
CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.221

View
Cc1ccc(OCC(=O)N2CCN(C3CCCN(C(=O)CCNC(=O)C4CCN(Cc5ccsc5)CC4)C3)CC2)cc1

MAK-UNK-acefcb18-29
0.220

View
Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.220

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.220

View
Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.220

View
CC(C)(C)C1CN(C(=O)C2CCN(C(=O)CCl)CC2)CCN1CCOc1ccccc1

SAD-SAT-29425be4-26
0.219

View
Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-2
0.219

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C)cc3)c2=O)cc1

MAR-TRE-04c86cea-67
0.218

View
Cc1ccc(S(=O)(=O)NC2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-df1a028e-5
0.217

View
CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-21
0.217

View
C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.216

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-1cb0e944-4
0.216

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-5e88aa6a-7
0.216

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.215

View
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1

MAK-UNK-e4a48a85-6
0.215

View
CCC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-3
0.215

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.215

View
CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.214

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.214

View
O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.214

View
O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.213

View
CCNC(=O)S(=O)(=O)CCOC1=CCC=CC1=O

WIL-LEE-364b6ea8-5
0.213

View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.213

View
Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.213

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25
0.212

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AHN-SAT-de2502ba-8
0.212

View
CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(C)NCC[C@H]1O

CLI-TLC-0925f3e9-1
0.212

View
Cc1ccc(CCC(c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-3
0.212

View
CCCCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-7
0.212

View
CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.212

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.212

View
Cc1ccc(C(=O)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-4
0.212

View
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1

MAT-POS-b5746674-64
0.212

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 00:41:57 +0000