Molecule Details

DAV-IMP-59dd6621-20 View Submission
C=CC(=O)NCC1CN2CCCCC2CO1
Molecular Properties
SMILES:
C=CC(=O)NCC1CN2CCCCC2CO1
MW: 224.304
Fraction sp3: 0.75
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 41.57
cLogP: 0.5419
Covalent Warhead: ✔️
Covalent Fragment: ✗

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(NCCc1ccc(-n2cccn2)cc1)NC[C@H]1CN2CCC[C@@H]2CO1

AAR-UNI-c25c2f1e-81
0.387

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C=CC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1

DAV-IMP-59dd6621-5
0.284

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O=C(NCc1nc(C2CN3CCCC3CO2)no1)c1cncnc1

MAR-TRE-be9ff7d2-59
0.265

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C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.237

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.225

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.221

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.220

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C#CCNC(=O)N1CCN(C(=O)C=C)c2ccccc21

DAV-IMP-59dd6621-26
0.220

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1

SAD-SAT-1f400d17-3
0.214

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.213

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C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.211

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.207

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Cn1ccc(C(=O)NC[C@@H]2CCCO2)n1

AAR-POS-0daf6b7e-23
0.205

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.203

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O=C(CCl)NCC(=O)N1CCCC1

SAD-SAT-65574d3f-7
0.203

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.202

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.202

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1

SAD-SAT-f0a2747f-1
0.202

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-13
0.202

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CNc1nc(C)cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-11
0.202

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1

JAN-GHE-6413aaf8-6
0.202

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.200

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.200

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C=CC(=O)N1CCN(C(=O)NCCN)c2ccccc21

DAV-IMP-59dd6621-28
0.200

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O=C(CCCCC1SCC2NC(=O)NC21)NCC1CCCO1

MAR-TRE-fd17a9b8-45
0.198

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C=CC(=O)NC(C(=O)NCC1CCCC1)c1cccnc1

NIM-UNI-bb9030bf-11
0.198

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O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1

MAR-TRE-e82e6c98-48
0.198

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.196

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CC(=O)N1CCN2[C@H](C(=O)Nc3cnccc3C)COC[C@H]2C1

BEN-DND-6de5dfa0-12
0.196

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CC(=O)N1CCOC(CNc2cc(N3CCCCC3)ncn2)C1

MAR-TRE-dab8f6ea-48
0.196

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.195

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O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1

JUL-TUD-06b2044f-58
0.194

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CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.194

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C=CC(=O)NC(C(=O)NCC1CCCCC1)c1cccnc1

NIM-UNI-bb9030bf-10
0.194

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C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.193

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C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1

TRY-UNI-9f475305-9
0.193

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.192

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1OC

MAR-TRE-fd17a9b8-2
0.192

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

MED-COV-4280ac29-22
0.192

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O=C(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)N1CCC(C(=O)N2CCCCC2)CC1

JAR-IMP-ed466bb3-20
0.192

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.190

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CNc1ccnc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-12
0.190

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CCc1cc(NCC2CN(C(C)=O)CCO2)nc(N2CCCCC2)n1

MAR-TRE-dab8f6ea-43
0.190

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C=CC(=O)Nc1cc(F)cc(N2CCCC2)c1

DAV-IMP-59dd6621-6
0.190

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C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

SAD-SAT-1f400d17-2
0.190

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.189

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-62
0.189

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C=CC(=O)NCCc1cn2c(n1)SCC2

DAV-IMP-59dd6621-16
0.188

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C=CC(=O)NC(C(=O)NCC1CCCC1=O)c1cccnc1

NIM-UNI-bb9030bf-12
0.188

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.188

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O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

MAR-TRE-fffca54f-45
0.188

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.188

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.187

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NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.186

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.186

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COc1cc(C(=O)NCC2CN(C(C)=O)CCO2)nc(OC)n1

MAR-TRE-dab8f6ea-23
0.186

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.185

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O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1

MAR-TRE-c317dd82-29
0.184

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O=C(NCC1CCCCO1)c1conc1CCl

MAR-TRE-a78003aa-48
0.184

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C=CC(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)s2)CC1

SAD-SAT-b55127ae-6
0.184

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCCO1)c1cccnc1

LON-WEI-adc59df6-32
0.183

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.183

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.183

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

JOH-UNI-e19b918c-4
0.183

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.182

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

JUA-UNI-bc099708-3
0.182

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.182

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Oc1nc(CCCOC2CCCCO2)c(CCl)o1

MAR-TRE-8a25d817-12
0.182

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C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-3
0.182

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.182

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.182

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CCC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-67513f76-1
0.181

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-7
0.181

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-5e88aa6a-9
0.181

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O=C(S)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-5ec6c2b8-2
0.181

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N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.180

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NC(=O)c1cc(C(=O)NCC2CCCN2C(=O)c2ccncc2)c[nH]1

WIL-UNI-1faa9b10-55
0.180

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.180

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-11
0.180

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C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-10
0.180

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.179

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CC1CCCC(C2CN(C(=O)CS)CCN2C2CCCCC2N2CCOCC2)C1

KAT-FAI-9b65c29e-3
0.178

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O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-67513f76-29
0.178

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C=CC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1

SAD-SAT-2ceae68f-6
0.178

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.178

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.178

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.178

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.178

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.178

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CC1CC(CNC(=O)CN2CCCC(Cl)C2)NO1

ALE-WAB-91866d3a-2
0.178

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CCCNC(=O)N1CCCCC1c1nnc(C2CC2)[nH]1

MAT-POS-ea426761-48
0.178

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

MAR-TRE-3e4e6814-60
0.178

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-16
0.176

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.176

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

MAK-UNK-6ca90168-16
0.176

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Nc1cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)ncn1

MAR-TRE-dab8f6ea-19
0.176

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.176

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.176

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CC1CC(CNC(=O)CN2CCCC(Br)C2)NO1

ALE-WAB-91866d3a-3
0.176

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CC1CC(CNC(=O)CN2CCCC(F)C2)NO1

ALE-WAB-91866d3a-1
0.176

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Discussion:

Contributor: David Mann, Imperial College London - Tue, 28 Apr 2020 20:39:58 +0000