Molecule Details

MAR-TRE-a3327163-49 View Submission
CCN1CCN(CCOCCOc2ccccc2C#N)CC1
Molecular Properties
SMILES:
CCN1CCN(CCOCCOc2ccccc2C#N)CC1
MW: 303.19
Fraction sp3: 0.59
HBA: 5
HBD: 0
Rotatable Bonds: 8
TPSA: 48.73
cLogP: 1.59
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1264619942
MolPort: MolPort-002-275-745

Aliphatic long chain

Long aliphatic chain

Unbranched chain

CN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-94
0.800

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.714

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CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.697

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N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.692

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N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.561

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.537

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N#Cc1ccccc1OCCCN1CCOCC1

MAR-TRE-a3327163-23
0.479

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CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-44
0.439

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.411

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.400

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.397

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.395

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.387

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CC1(C)NC(=O)N(CCCCOc2ccccc2C#N)C1=O

MAR-TRE-a3327163-59
0.375

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.346

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

MAR-TRE-a3327163-91
0.321

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.263

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OCCOCCN1CCN(c2c[nH]nc2CCl)CC1

MAR-TRE-423310b6-11
0.259

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OCCOCCN1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-38
0.241

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.232

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.230

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OCCOCCN1CCN(c2cnc(CCl)[nH]2)CC1

MAR-TRE-87acfbcc-78
0.230

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.220

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.218

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.218

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.218

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C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.218

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.214

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.213

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CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-24
0.213

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N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.209

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.209

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.209

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.206

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.202

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CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1

FRA-BIO-8bf1eac9-3
0.200

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.200

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N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-6
0.198

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.198

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Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1

KAT-FAI-9b65c29e-1
0.196

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1

SEA-TRI-98d2cd42-1
0.194

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.194

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.194

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O=S(=O)(O)CCCN1CCN(CCOc2csc(CCl)n2)CC1

MAR-TRE-36bf7dba-10
0.194

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CC[C@@H]1CN=C(NCc2ccccc2CN2CCN(CC)CC2)N1

FRA-BIO-8bf1eac9-11
0.194

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CCN1CCN(Cc2ccccc2CNC2=NC[C@@H](C3CCCC3)N2)CC1

FRA-BIO-8bf1eac9-2
0.192

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.192

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CN1CCN(CCC(=O)c2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)CC1

SKY-OHS-b36f3c04-1
0.192

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COc1ccccc1CC(=O)N1CCCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-10
0.191

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O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-fac72a44-1
0.191

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C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-078a8df3-1
0.190

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.188

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.188

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N#Cc1cccc(CN2CCN(S(=O)(=O)/C=C/CN3CCC3=O)CC2)c1

SEA-TRI-ec70a9dd-1
0.188

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

MAK-UNK-10dfa458-38
0.188

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O=S(=O)(O)CC(O)CN1CCN(CCOc2csc(CCl)n2)CC1

MAR-TRE-36bf7dba-38
0.188

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Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.187

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.186

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O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cocc2Cl)C1

SEA-TRI-38830027-1
0.186

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COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-30067bb9-4
0.184

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CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1

DAV-CRI-d1e0885a-2
0.184

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.184

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CCC(NC(=O)C(C)n1cncn1)c1ccccc1OCC(=O)N1CCCC1

BAR-COM-4e090d3a-31
0.183

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N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1

MAR-TRE-0fda4e82-39
0.183

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.182

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CCC(NC(=O)NCc1cnccn1)c1ccccc1OCC(=O)N1CCCC1

BAR-COM-4e090d3a-27
0.182

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.182

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.181

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.181

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.181

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.181

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N#Cc1ccc(NCCOc2nc(NCN3CCN(C(=O)CCl)CC3)ccc2C#N)nc1

MAK-UNK-af83ef51-32
0.180

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N#Cc1ccsc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-1
0.180

View
N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.180

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.179

View
COc1ccccc1OCCNC(=O)c1c(C#N)c(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-25
0.179

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N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.179

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CCNc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-4
0.179

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCOCC4)c23)CC1

SEA-TRI-67e8f1c7-1
0.179

View
CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.178

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.178

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.178

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.178

View
N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-35
0.177

View
N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.177

View
N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.177

View
COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C

PET-UNK-752bebd6-1
0.177

View
CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.176

View
N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.176

View
CCOc1ccccc1/C=C1/C(=O)NC(=O)c2ccccc21

LON-WEI-ff7b210a-3
0.176

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C[C@H](O)N1CCN(Cc2cc(C#N)cnc2[NH])CC1

JOH-UNK-14e6adc5-6
0.176

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-23
0.176

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-24
0.175

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.175

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CCOc1ccccc1/C=C/C(=O)c1cc(I)cc(I)c1O

DRR-SHR-2ae5ab8c-10
0.175

View
COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1

MAR-TRE-67513f76-24
0.175

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COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21

MAT-POS-35d3f55a-1
0.175

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-21
0.174

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.174

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.174

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000