Molecule Details

MAK-UNK-f2409524-4 View Submission
O=C(NCCC1OCC(c2cncnc2)C(O)C1O)NC1CCCCC1
Molecular Properties
SMILES:
O=C(NCCC1OCC(c2cncnc2)C(O)C1O)NC1CCCCC1
MW: 364.446
Fraction sp3: 0.72
HBA: 6
HBD: 4
Rotatable Bonds: 5
TPSA: 116.6
cLogP: 0.702799999999999
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

MAK-UNK-f2409524-37
0.453

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.414

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.400

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

MAK-UNK-f2409524-14
0.365

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

LON-WEI-af038623-1
0.347

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.344

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.344

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

DAR-DIA-03336633-2
0.327

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.327

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.325

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CC(=O)Nc1cnccc1Oc1ccccc1NCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-16
0.324

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.320

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.318

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.318

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

DAR-DIA-03336633-5
0.314

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

MAK-UNK-f2409524-18
0.313

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O=C(Nc1c(Cc2cncnc2)nc2cnccn12)NC1CCCCC1

MAK-UNK-f2409524-6
0.311

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

DAR-DIA-03336633-1
0.311

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

HAN-NEW-5f56c3bc-3
0.311

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.310

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

DAR-DIA-03336633-7
0.308

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

DAR-DIA-03336633-6
0.306

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

MAK-UNK-f2409524-33
0.298

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O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.296

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

MAK-UNK-f2409524-5
0.294

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.292

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

DAR-DIA-03336633-3
0.291

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.286

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N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.283

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CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.282

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CCN/C=C1/C(=O)C(c2ccncc2NC(C)=O)=NC=C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-17
0.280

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.275

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.274

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.273

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

NIC-UNI-f08e2453-2
0.273

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

MAK-UNK-f2409524-34
0.268

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(-c2ccccc2Cl)c1

MAK-UNK-f2409524-36
0.267

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

MAK-UNK-f2409524-11
0.264

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

MAK-UNK-f2409524-31
0.264

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

AAR-UNI-c25c2f1e-96
0.263

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.262

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

CAL-WAB-b78df3bb-1
0.261

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CC(=O)Nc1cnccc1Cc1ccc(CCNC(=O)NC2CCCCC2)c(NC(=O)CCc2ccccc2)c1

MAK-UNK-f2409524-35
0.260

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

MAK-UNK-f2409524-19
0.257

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.257

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1nccn1C

MAR-TRE-be9ff7d2-100
0.255

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O=C(NCCC1CCC2(CCOCC2)CO1)c1cncnc1

MAR-TRE-8190bb11-39
0.250

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.250

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

GIA-UNK-3f36037a-3
0.250

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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
0.250

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

MAR-TRE-c317dd82-88
0.250

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

DOU-UNK-b5326f8f-3
0.248

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O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.245

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O=C(NCc1nnc(C2CCOC2)[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-81
0.242

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-8
0.241

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)NC3CCCCC3)c12

DAR-DIA-03336633-13
0.241

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.238

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

MAR-TRE-f5c2d31c-93
0.238

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.236

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.235

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

MAK-UNK-f2409524-12
0.234

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O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-29
0.233

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.233

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O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.232

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

MAR-TRE-be9ff7d2-42
0.232

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.230

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

MAK-UNK-f2409524-20
0.230

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.230

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O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-92684b97-37
0.230

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

MAK-UNK-f2409524-21
0.229

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

MAR-TRE-92684b97-83
0.229

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.229

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.229

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-15
0.228

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CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C

MAR-TRE-e82e6c98-40
0.228

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.228

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O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.228

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NS(=O)(=O)c1ccc2c(c1)N(CCC(CNC(=O)NC1CCCCC1)c1ccncc1)CCC2

PET-SGC-f913cec9-1
0.228

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1

SIM-DEM-2843056b-6
0.227

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cnccc4CCNC(=O)NC4CCCCC4)C3)c2c1

NIM-UNI-363644a0-2
0.227

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.227

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

MAK-UNK-f2409524-2
0.226

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O=C1CCCCC(c2n[nH]c(CNC(=O)c3cncnc3)n2)N1

MAR-TRE-8190bb11-9
0.226

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CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1

MAR-TRE-be9ff7d2-52
0.226

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CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)Cc1cccs1

MAT-POS-b5746674-13
0.225

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.224

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O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.224

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.224

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O=C(NCc1cccc(C(=O)NCC2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-18
0.224

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O=C(NCc1nnc(CC2CCCCNC2=O)[nH]1)c1cncnc1

MAR-TRE-4f781e27-8
0.224

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

MAR-TRE-0fda4e82-2
0.223

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Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.223

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O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1

MAR-TRE-8190bb11-99
0.222

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NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1

MED-UNK-7e7dab56-11
0.222

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O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1

MAR-TRE-be9ff7d2-74
0.222

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O=C(NCc1ccnc(N2CCCC(O)C2)c1)c1cncnc1

MAR-TRE-e82e6c98-25
0.222

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O=C(Nc1ccncn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-3
0.221

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-10
0.221

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.221

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.221

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Discussion:

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