Molecule Details

MAR-TRE-a3327163-23 View Submission
N#Cc1ccccc1OCCCN1CCOCC1
Molecular Properties
SMILES:
N#Cc1ccccc1OCCCN1CCOCC1
MW: 246.14
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 5
TPSA: 45.49
cLogP: 1.66
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8115953708
MolPort: MolPort-012-597-081

Aliphatic long chain

N#Cc1ccccc1OCCOCCN1CCOCC1

MAR-TRE-a3327163-4
0.694

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CN1CCN(CCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-56
0.690

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

MAR-TRE-a3327163-44
0.548

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.516

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N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.508

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CN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-94
0.493

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N#Cc1ccccc1OCCOCCN1CCCCC1

MAR-TRE-1c920f6f-6
0.493

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.493

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CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.486

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CCN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-49
0.479

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.443

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.420

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

MAR-TRE-a3327163-59
0.419

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.414

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.408

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.328

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Cl[Au+]=c1n(CCCN2CCOCC2)ccn1CCCN1CCOCC1

MAR-TRE-d3c2bf0e-64
0.304

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O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12

MAR-LAB-ff9967db-17
0.301

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O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.296

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

SEA-TRI-38830027-1
0.290

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

SEA-TRI-fac72a44-1
0.282

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

SEA-TRI-078a8df3-1
0.279

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.278

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.276

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Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.275

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Cl[Au+]=c1n(CCN2CCOCC2)ccn1CCN1CCOCC1

MAR-TRE-d3c2bf0e-47
0.265

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.258

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

SEA-TRI-67e8f1c7-1
0.257

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O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1

MAR-TRE-d0525fbf-36
0.257

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.253

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O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCOCC1

MAR-TRE-fd17a9b8-20
0.253

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O=C(CCl)N1C[C@@]2(c3cccc(Cl)c3)CC1c1c(OCCN3CCOCC3)cccc12

MAK-UNK-5d2caa6f-2
0.250

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.250

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O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1

BAR-COM-4e090d3a-54
0.248

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CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.241

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCOCC1

MAR-TRE-67513f76-15
0.240

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N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.240

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.240

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.239

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.239

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O=C(CCC(=O)N1Cc2ccccc2Oc2ncccc21)NCCCN1CCOCC1

MAR-TRE-d0525fbf-26
0.239

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cccc(OCCN3CCOCC3)c12

MAK-UNK-10799360-23
0.236

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CC(C)(C#CCN1CCOCC1)OCCC#N

MAR-TRE-6c5ef77a-21
0.234

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

MAR-TRE-14ce9fd6-63
0.234

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.234

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N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3
0.232

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.232

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CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.231

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.231

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.229

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.228

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

MAR-TRE-0fda4e82-52
0.228

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.227

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-16
0.227

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.227

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.227

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O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CC(O)CN1CCOCC1

RED-RED-10c9212c-53
0.223

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.222

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.222

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O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.221

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COc1ccccc1OCC(CN1CCOCC1)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-8
0.220

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.219

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.219

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCOCC3)cn2)c1

MAR-TRE-3e4e6814-16
0.216

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

MAR-TRE-6c5ef77a-77
0.216

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

MAK-UNK-6ca90168-9
0.215

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.215

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.215

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O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.215

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c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-19
0.214

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.214

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCN1CCOCC1

MAR-TRE-7f7bb9f0-71
0.214

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N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.213

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.212

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O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.212

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O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-9c797165-3
0.211

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.209

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.209

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.208

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br

JUA-UNI-bc099708-3
0.208

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Cc1nc2n(c(=O)c1C)CN(CCN1CCOCC1)CN2c1ccc(F)cc1

MAT-POS-b5746674-126
0.208

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

MAK-UNK-6ca90168-6
0.207

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.207

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.207

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N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.207

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.207

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.206

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.206

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O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.204

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O=S(=O)(c1cc2c(cc1OCc1ccccc1)OCO2)N1CCOCC1

ROD-UFR-93b30032-1
0.204

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

WAR-XCH-72a8c209-14
0.204

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.203

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

MAR-TRE-6a44bbf2-7
0.202

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

AAR-POS-d2a4d1df-37
0.202

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.202

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Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.202

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.200

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.200

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

ERI-UCB-ce40166b-25
0.200

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

MAR-TRE-a3327163-91
0.200

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Discussion:

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