Molecule Details

MAT-POS-b5746674-6 View Submission
CCN1CCN(Cc2cccn2-c2nnc(N3CCCCCC3)s2)CC1
Molecular Properties
SMILES:
CCN1CCN(Cc2cccn2-c2nnc(N3CCCCCC3)s2)CC1
MW: 374.23
Fraction sp3: 0.68
HBA: 7
HBD: 0
Rotatable Bonds: 5
TPSA: 40.43
cLogP: 2.85
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4717478982
MolPort: MolPort-007-777-232

CCCN1CCN(c2nnc(-n3cccc3CN3CCN(c4cccc(OC)c4)CC3)s2)CC1

MAT-POS-b5746674-7
0.522

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c1ccc(CCNCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1

MAT-POS-b5746674-8
0.500

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CN(CCCNCc1cccn1-c1nnc(N2CCCCC2)s1)C1CCCCC1

MAT-POS-b5746674-5
0.452

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c1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCOCC3)s2)c1

MAT-POS-b5746674-9
0.419

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COc1ccc(CCNCc2cccn2-c2nnc(N3CCC(C)CC3)s2)cc1OC

MAT-POS-b5746674-4
0.347

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.236

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Cc1nn(C)c(Cl)c1CN1CCN(c2nnc(C(F)(F)F)s2)CC1

MAT-POS-ea426761-40
0.223

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

FRA-BIO-8bf1eac9-11
0.221

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CCc1cc(N2CCCCCC2)c2ccn(CN(C)C)c2c1

DAR-DIA-eace69ff-26
0.220

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

FRA-BIO-8bf1eac9-2
0.218

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c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1

MAT-POS-b5746674-3
0.206

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Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.205

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

MAR-TRE-0fda4e82-25
0.205

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

FRA-BIO-8bf1eac9-3
0.202

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CCc1cc(N2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-12
0.200

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.200

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Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-2
0.198

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Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.197

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O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ncccn2)CC1

MAT-POS-b5746674-15
0.196

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CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4ccccc34)ccn2)CC1

ANO-UNK-b6bccdab-1
0.193

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C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.192

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CC(C)n1cc(C2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCCC3)s2)cn1

MAT-POS-ea426761-81
0.189

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CCc1cc(N2CCCCCC2)c2scc(CN(C)C)c2c1

DAR-DIA-eace69ff-28
0.188

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O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-8ed8d9ec-13
0.186

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O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-a3de0cb1-9
0.186

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

MAR-TRE-dab8f6ea-43
0.185

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CCc1ccc(CN2CCN(CCc3ccns3)CC2)cc1

JAR-KUA-672ec752-13
0.185

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.183

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Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.181

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c1cc(CN2CCCC(c3nnc4ccccn34)C2)n2ccnc2c1

WIL-UNI-d4749f31-32
0.180

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.180

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Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-1
0.179

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.179

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Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)c(F)c2F)ncn1

BEN-VAN-c986b20b-9
0.179

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.179

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.178

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

PAT-UNK-b2d83456-1
0.178

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.178

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(F)cc12

DAR-DIA-eace69ff-30
0.177

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CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2

MAR-TRE-ebcc4ad6-39
0.176

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CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2

MAR-TRE-3724962b-31
0.176

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.176

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C=Cc1cc(NCC)ccc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-19
0.175

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CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1

UNK-UNK-2ede4078-27
0.175

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c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1

WIL-UNI-d4749f31-25
0.175

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CN1[C@H]2CC[C@@H]1CN(Cc1c(C(=O)N3CCCC3)nc3ccccn13)CC2

MAT-POS-ea426761-97
0.175

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.175

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2F)ncn1

BEN-VAN-c986b20b-4
0.175

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.174

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Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-bad7201a-12
0.174

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Cn1ccc(CN(C(=O)Nn2cnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-8ed8d9ec-9
0.174

View
CCN1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-a3327163-49
0.173

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.173

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.173

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O=C(C1CCN(c2nc3cccnc3s2)CC1)N1CCN(C2CCCCC2)CC1

MAT-POS-b5746674-14
0.173

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.172

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.172

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.170

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C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.170

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.170

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.170

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)n1

MAK-UNK-849bee6c-20
0.169

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.169

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.169

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.169

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.169

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.169

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.169

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.169

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.168

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.168

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.168

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.168

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)nc(F)n3)c(F)c2)CC1

BEN-VAN-c986b20b-16
0.168

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CC(=O)N1CCN(Cc2ccc(-c3cc(F)nc(C)n3)c(F)c2)CC1

BEN-VAN-c986b20b-17
0.168

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.168

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.168

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Cn1cc(N2CCCC2C(N)=O)c(CN2CCN(C(=O)CCl)CC2)n1

TAM-UNI-d1c3dd9f-2
0.168

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Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-13
0.168

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.168

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.168

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.167

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.167

View
CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.167

View
C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.167

View
O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1

JUL-TUD-06b2044f-128
0.167

View
O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1

ALP-POS-bad7201a-2
0.167

View
COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.167

View
Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1

UNK-UNK-2ede4078-79
0.167

View
CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.167

View
CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.167

View
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.165

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.165

View
C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.165

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.165

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.165

View
O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.165

View
CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1

DAR-DIA-5d6f1b43-7
0.164

View
C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.164

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CC(NC(=O)Cn1nnnc1CN1CCCCCC1)c1cnn(-c2ccccc2)c1

MAT-POS-ea426761-78
0.164

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000