Molecule Details

MAK-UNK-f2409524-13 View Submission
C/C(=C/CCNc1cncnc1)NC1CCCCC1
Molecular Properties
SMILES:
C/C(=C/CCNc1cncnc1)NC1CCCCC1
MW: 260.385
Fraction sp3: 0.6
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 49.84
cLogP: 3.1047
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Enamines

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CC(CNC(=O)NC1CCCCC1)NC(=O)CCNc1cncnc1

MAK-UNK-f2409524-14
0.439

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CC(=O)Nc1cnccc1CCC/C=C(\C)NC1CCCCC1

MAK-UNK-f2409524-27
0.402

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.394

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.378

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.325

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.308

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.296

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CC1=C(c2cncnc2)N(Cc2cncnc2NC2CCCCC2)/C(=C\O)S1

MAK-UNK-f2409524-8
0.295

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.293

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NCC(=O)CNc1cncnc1

MAR-TRE-85681e92-93
0.292

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.290

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CC(=O)NC1CCC(Oc2cncnc2)C(C)C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-37
0.289

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.287

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.287

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O=C(NCCC1OCC(c2cncnc2)C(O)C1O)NC1CCCCC1

MAK-UNK-f2409524-4
0.286

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.286

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O=C(Nc1c(Cc2cncnc2)nc2cnccn12)NC1CCCCC1

MAK-UNK-f2409524-6
0.284

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.284

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CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.279

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CC1OC(n2c(NC3CCCCC3)ccnc2=O)C(Nc2cncnc2)C1O

MAK-UNK-f2409524-12
0.278

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

LON-WEI-af038623-1
0.278

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.274

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.273

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Cc1ccc(CCNC(=O)NCC(=O)NC2CCCCC2)cn1

AAR-UNI-c25c2f1e-96
0.273

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-b77b7921-35
0.273

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.272

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.269

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COC1C=CC(CNc2cncnc2)(OC)O1

MAR-TRE-85681e92-90
0.269

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.269

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CC(=O)Nc1cnccc1NC(C=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-19
0.267

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.264

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.263

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.261

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O=c1cc(NC2CCCCC2)n(C2OCC(O)C2Nc2cncnc2)c(=O)[nH]1

MAK-UNK-f2409524-11
0.260

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CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.260

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.260

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CC(=O)Nc1cnccc1CNC(=O)C(NC(C)=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-31
0.260

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

GIA-UNK-3f36037a-1
0.260

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.260

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CC(=O)Nc1cnccc1CCC/N=C(\N)NC1CCCCC1

MAK-UNK-f2409524-2
0.258

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COCCn1cc(CC(=O)NC2CCCCC2)c2cccnc21

MAR-TRE-3159af1a-49
0.258

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.258

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.258

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COc1cccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)c1

JAN-GHE-76def03c-3
0.255

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CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.255

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O=C(O)CNC(=O)CNc1cncnc1

MAR-TRE-85681e92-61
0.254

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OCC(O)C(O)C(O)C(O)CNc1cncnc1

MAR-TRE-85681e92-97
0.254

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.253

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.253

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.253

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CC(=O)Nc1cnccc1CN1CC(=O)C(CNC(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-34
0.252

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.250

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.248

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CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1

MAK-UNK-f2409524-26
0.247

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.247

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CC(NC(=O)c1cncnc1)c1nc(C2CCCCC2)no1

MAR-TRE-92684b97-36
0.247

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CC(c1c[nH]c2cc(NC(=O)NC3CCCCC3)ccc12)C(NC1CC1)C(=O)N1C=CNC=C1

CAL-WAB-b78df3bb-1
0.245

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CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1

NIC-UNI-f08e2453-2
0.245

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CC[C@H]1CC=C([C@@H](O)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)C(=O)C1

NAM-UNK-f7c77a48-2
0.245

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.245

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.245

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.245

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O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.244

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.244

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.244

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CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O

MAR-TRE-85681e92-76
0.244

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CC(CO)(NC1CC1)C(=O)Cc1cncnc1

MAK-UNK-748f8b7a-2
0.244

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O=C(CCl)CNC(=O)CC(=O)NC1CCCCC1

GIA-UNK-3f36037a-3
0.243

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

LON-WEI-adc59df6-8
0.242

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.242

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Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.242

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.241

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CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.241

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.241

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.240

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

CLI-TLC-0b41e95c-1
0.239

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CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.238

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O=C(NC(=O)c1[nH]c2cc(Cl)ccc2c1-c1cncn1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-5
0.237

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

CLI-TLC-0925f3e9-1
0.237

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.235

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.235

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.234

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CC(=O)Nc1cnccc1CCC/N=C/NC1CCCCC1

MAK-UNK-f2409524-1
0.234

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Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-50
0.234

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NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.234

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CC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-4f781e27-38
0.233

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O=C(O)CN(CC(=O)O)CC(=O)Nc1cncnc1

MAR-TRE-85681e92-22
0.233

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Nc1ccc(NC(=O)c2cnn(CC(=O)NC3CCCCC3)c2)cn1

MAR-TRE-74c6519b-48
0.232

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OCC1OC(n2cnc3c(Nc4cncnc4)ncnc32)CC1O

MAR-TRE-85681e92-1
0.232

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O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

MAR-TRE-f5c2d31c-93
0.231

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O=c1nc(Nc2cncnc2)ccn1C1CC(O)C(CO)O1

MAR-TRE-85681e92-24
0.231

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Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.231

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.230

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

MAR-TRE-e82e6c98-34
0.230

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Cc1cn(C2CC(O)C(C)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-28
0.230

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Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2

SAD-SAT-cefd50cc-4
0.229

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O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.229

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O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.229

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CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2

MAR-TRE-c317dd82-89
0.228

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CCc1nc(SCC(=O)NC2CCCCC2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-2
0.228

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Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 05:07:15 +0000