Molecule Details

MAT-POS-ea426761-51 View Submission
CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1
Molecular Properties
SMILES:
CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1
MW: 261.2
Fraction sp3: 0.57
HBA: 4
HBD: 1
Rotatable Bonds: 7
TPSA: 49.74
cLogP: 2.18
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5210589257
MolPort: MolPort-019-884-635

CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1

MAT-POS-ea426761-55
0.625

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CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1

MAT-POS-ea426761-52
0.616

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CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1

MAT-POS-ea426761-49
0.612

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CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-72
0.592

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CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1

MAT-POS-ea426761-53
0.554

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CCCCc1nc(-c2nccn2C(C)c2ccc(C)nc2)c[nH]1

MAT-POS-ea426761-74
0.434

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CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1

MAT-POS-ea426761-54
0.368

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CCCCc1nc(-c2c(-c3ccccc3)ncn2Cc2ccncc2)c[nH]1

MAT-POS-ea426761-75
0.319

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Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.284

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CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1

MAT-POS-ea426761-73
0.283

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.235

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COc1cc(-c2nccn2CCO)c(OC)cc1SC

MAT-POS-ea426761-69
0.216

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c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1

MAT-POS-b5746674-3
0.204

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COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.202

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.200

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CCCCc1c(F)ccc(CS(N)(=O)=O)c1C

JOH-IMS-54aa76a2-2
0.198

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Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1

JUL-TUD-06b2044f-125
0.190

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CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.189

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COC1=CN(CCCc2ccccc2C)C=NC1

HAN-FNM-eeb9c1b3-1
0.189

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CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C

MAT-POS-ea426761-87
0.186

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CN(C)CCc1c[nH]c2ccc(CS(N)(=O)=O)cc12

ANT-OPE-47f3bb65-2
0.178

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.173

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COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2

MAT-POS-ea426761-71
0.173

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CN(CCCN)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-93
0.169

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.167

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.167

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.167

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CN(C)CCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-9
0.167

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CN(C)CCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-19
0.167

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Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.165

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CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)c1cnn[nH]1

MAT-POS-ea426761-93
0.165

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.164

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.163

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CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.163

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.163

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CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)C)cc12

ANT-OPE-47f3bb65-3
0.163

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

LON-WEI-b8d98729-34
0.163

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.163

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

TOM-OIS-cbf37265-2
0.163

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

ANT-OPE-47f3bb65-1
0.163

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CN(C)CCOCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-3
0.163

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.162

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CN(C)CCc1c[nH]c2ccccc12

JOH-MSK-a63bdd1d-10
0.160

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.160

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CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.160

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ncccn3)CC1)OCO2

ROD-UFR-7c6582a7-1
0.160

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.159

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2n1

ALV-UNI-7ff1a6f9-39
0.159

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Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2c1

ALV-UNI-7ff1a6f9-9
0.159

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CCC1=CN(CCN(C)C)CC(C2(c3ccc(Cl)cn3)CC2)C1

DAR-DIA-a80d16a0-1
0.158

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.158

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.158

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Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12

JUL-TUD-06b2044f-84
0.158

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Cc1sc2nc(CSCC(=O)Nc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-f6f5f473-71
0.157

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Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.157

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-42
0.157

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1

MAR-TRE-3724962b-25
0.157

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Cc1cc(F)cc(-c2cc(CCc3nc4c(C)ccnc4[nH]3)ccn2)c1

WAR-XCH-bdd24732-11
0.157

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.157

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Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.157

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CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.156

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N#Cc1nccn1CCc1cccc(Cl)c1

AAR-RCN-28a8122f-1
0.156

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Cc1ccccc1Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-74c6519b-94
0.155

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CCCCn1c(SCc2cc(C(C)=O)no2)n[nH]c1=O

KRI-MAR-d2e3ef86-26
0.155

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.155

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CCc1nc(C)c(CC(=O)NCCc2ccncc2)c(=O)[nH]1

MAR-TRE-c8530538-90
0.155

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CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F

JUL-TUD-06b2044f-127
0.154

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CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.154

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1

MAT-POS-ea426761-84
0.153

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.153

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.153

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CC1CCCCC1

DAR-DIA-eace69ff-13
0.152

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N#Cc1nccn1CCCc1cccc(Cl)c1

AAR-RCN-845f9611-1
0.152

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CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-3
0.152

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.151

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.151

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CN(C)CCNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-32596b04-6
0.151

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Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12

TIM-UNK-4ca1325a-1
0.151

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CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O

MAR-TRE-fffca54f-17
0.151

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Cc1c(OCC(F)(F)F)cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS

MAR-TRE-143fb005-21
0.150

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CCC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

EDJ-MED-827e7cb4-6
0.150

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CCCCN(c1cnc(CCl)[nH]1)S(=O)(=O)c1cccc(N)c1

MAR-TRE-87acfbcc-40
0.150

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CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12

JOH-CHE-3504ac3d-2
0.150

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O=C(Nc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1

SAL-INS-cba98abe-2
0.150

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.150

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O=C(O)c1n[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-1
0.150

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Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.150

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.149

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CCCc1cc(CC)cc2c(CN(C)C)c[nH]c12

DAR-DIA-eace69ff-34
0.149

View
CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.149

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.149

View
CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.149

View
CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C1CCCCC1

DAR-DIA-eace69ff-16
0.149

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Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

MAR-TRE-9c797165-27
0.148

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Cc1cn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-44
0.148

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Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.148

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CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21

KEN-UNI-c79d77dd-1
0.148

View
CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-29
0.147

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

DAR-DIA-eace69ff-22
0.147

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.147

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000