Molecule Details

MAK-UNK-acefcb18-17 View Submission
Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1
Molecular Properties
SMILES:
Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1
MW: 263.381
Fraction sp3: 0.62
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 32.7
cLogP: 2.60912
Covalent Warhead: ✗
Covalent Fragment: ✗

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.567

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

MAK-UNK-acefcb18-18
0.475

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Cc1ccc(OCCC(O)c2ccsc2)cc1

MAK-UNK-acefcb18-2
0.368

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

JOH-IMS-cc7b4c67-6
0.349

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

MAK-UNK-acefcb18-19
0.343

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

MAK-UNK-acefcb18-22
0.337

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

MAK-UNK-acefcb18-24
0.333

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

MAK-UNK-acefcb18-23
0.326

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CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.324

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

MAK-UNK-acefcb18-20
0.322

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

JOH-IMS-cc7b4c67-2
0.310

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

MAK-UNK-acefcb18-21
0.308

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.305

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

AAR-POS-d2a4d1df-6
0.300

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

WAR-XCH-b6889685-15
0.295

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

WIL-LEE-23e8b574-5
0.267

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

MIH-UNI-e573136b-7
0.265

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

PET-SGC-cb62ec31-1
0.260

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

JOH-IMS-cc7b4c67-8
0.258

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

MAR-UNI-9d4da90d-5
0.253

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

LOR-NOR-30067bb9-5
0.253

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

SAD-SAT-cefd50cc-7
0.250

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

MAK-UNK-acefcb18-1
0.250

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

JOH-IMS-cc7b4c67-4
0.250

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.247

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.247

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CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.246

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

MAK-UNK-e4a48a85-3
0.244

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

MAK-UNK-1cb0e944-9
0.244

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

ALP-POS-90c18d1d-1
0.242

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

SEL-UNI-cd366922-5
0.241

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

MAK-UNK-e4a48a85-6
0.238

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.234

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

PET-SGC-a8a902d9-1
0.232

View
CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.231

View
Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.230

View
Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-4
0.229

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

MED-COV-4280ac29-23
0.229

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

PET-SGC-ae7b447e-1
0.228

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

MAK-UNK-af83ef51-33
0.227

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

NAU-LAT-42d4957e-2
0.227

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

MAK-UNK-e4a48a85-11
0.226

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

MAK-UNK-10dfa458-7
0.225

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

MAT-POS-b5746674-74
0.224

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

WIL-WAB-1289c0dd-1
0.223

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.220

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.220

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

TRY-UNI-9f475305-2
0.218

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

MIH-UNI-6b9ca91a-2
0.217

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.215

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.215

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

MAK-UNK-e4a48a85-13
0.215

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.214

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

MAT-POS-b5746674-72
0.213

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

DOU-UNK-b5326f8f-19
0.213

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.212

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Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-56
0.212

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

MAR-UNI-9d4da90d-6
0.212

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

JAR-KUA-41bd5a3d-9
0.212

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

GIA-UNK-7337c2f3-7
0.210

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Cc1ccc(OC2C(O)OC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-5
0.210

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.210

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Cc1ccc(CSC(C)C)cc1

JOH-IMS-cc7b4c67-9
0.210

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.208

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

RED-RED-10c9212c-20
0.207

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

MAK-UNK-31051d4e-4
0.207

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

DOU-UNK-b5326f8f-6
0.206

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

MAR-TRE-04c86cea-57
0.206

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CC1CN(CCOCCOc2ccc(C#N)cc2)CC(C)O1

MAR-TRE-a3327163-91
0.205

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.204

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

MAK-UNK-e4a48a85-10
0.204

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

PET-SGC-fedd1f79-1
0.204

View
COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.202

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

SAD-SAT-29425be4-28
0.202

View
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.202

View
Cc1cccc(Oc2cc3cnc(N(C)C)nc3cc2OCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-5
0.202

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

NAU-LAT-42d4957e-1
0.200

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.200

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Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1

MAR-TRE-4b834d9a-86
0.198

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Cc1ccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-4
0.198

View
Cc1ccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-47
0.198

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

WAR-XCH-79d12f6e-4
0.198

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COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-6
0.197

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

MAK-UNK-acefcb18-29
0.197

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CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1

RED-RED-10c9212c-52
0.196

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

MAK-UNK-e4a48a85-26
0.196

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

CLI-TLC-0b41e95c-1
0.196

View
COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.195

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

SEL-UNI-cd366922-1
0.195

View
Cc1ccc(-n2c(=O)n(CC(=O)NC[C@@H]3CCCO3)c3cccnc32)cc1

MAR-TRE-3e4e6814-60
0.194

View
COc1ccc2[nH]cc(C3CCN(C(C)c4cnccn4)CC3)c2c1

AUS-ARG-7cfdce8f-4
0.194

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.194

View
Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.194

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C=CCOc1ccc(CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)(C)C)cc1

SAD-SAT-29425be4-11
0.194

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.193

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

MAK-UNK-c97f7c8f-1
0.193

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.193

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COC1CCN(C(C)Cc2cc(Cl)cc3c2[nH]c2c(C)c(C(C)C(=O)O)ccc23)CC1

MAK-UNK-230cdef2-10
0.192

View
Cc1ccc(-c2cn[nH]c2C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)cc1

MAT-POS-ea426761-34
0.192

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Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C

DOU-UNK-b5326f8f-18
0.192

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Discussion:

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