Molecule Details

DAR-DIA-eace69ff-19 View Submission
CCc1cc(OC2CCCCC2)c2cncc(CN(C)C)c2c1
Molecular Properties
SMILES:
CCc1cc(OC2CCCCC2)c2cncc(CN(C)C)c2c1
MW: 312.457
Fraction sp3: 0.55
HBA: 3
HBD: 0
Rotatable Bonds: 5
TPSA: 25.36
cLogP: 4.5703
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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CCc1cc(OC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-27
0.507

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CCc1cc(OC2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-18
0.487

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

DAR-DIA-eace69ff-16
0.475

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

DAR-DIA-eace69ff-13
0.430

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-14
0.427

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1

DAR-DIA-eace69ff-1
0.411

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CCc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-9
0.411

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-11
0.409

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)C1=CC=CC1

DAR-DIA-eace69ff-15
0.409

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CCN1CCN(C)CC1

DAR-DIA-eace69ff-4
0.407

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CCc1cc(OC2CCCCC2)c2c(S(=O)(=O)c3ccccc3)cn(CN(C)C)c2c1

DAR-DIA-eace69ff-3
0.337

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CCc1cc(NC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-24
0.326

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CSc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-8
0.306

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

DAR-DIA-eace69ff-28
0.306

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CCc1cc(CC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-29
0.306

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(C)=O

DAR-DIA-eace69ff-17
0.304

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1

DAR-DIA-eace69ff-7
0.303

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
0.291

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-6
0.284

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CCc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-25
0.276

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1

DAR-DIA-eace69ff-5
0.273

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CCc1cc(C2CCCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-10
0.270

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CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.258

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

DAR-DIA-eace69ff-34
0.244

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

DAR-DIA-eace69ff-12
0.242

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O=C(NCc1ccno1)c1ccccc1OC1CCCCC1

BAR-COM-4e090d3a-65
0.240

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

DAR-DIA-eace69ff-22
0.233

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

DAR-DIA-eace69ff-26
0.227

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

DAR-DIA-eace69ff-23
0.217

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.213

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CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1

TIM-UNK-bbdeee69-1
0.212

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-25
0.208

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C[C@H]1COc2c(OC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-4
0.207

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CN(C)Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-1
0.205

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CCc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-6
0.202

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CCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-96
0.200

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.198

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

MAK-UNK-748f8b7a-3
0.198

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

DAR-DIA-eace69ff-30
0.196

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CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1

ROM-UNK-ef52a3c9-3
0.194

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COc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-21
0.191

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CCc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-4
0.191

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.191

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O=C(CC1CCCCC1)Nc1cncc2nccn12

SID-ELM-2583a2cd-2
0.189

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CCc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-20
0.189

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CCCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-27
0.188

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O=C(CC1CCCCC1)Nc1cncc2ncncc12

SID-ELM-2583a2cd-13
0.188

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

MAK-UNK-f2409524-1
0.186

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.186

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CC(OCC1CCCCC1)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-15
0.185

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O=C(CC1CCCCC1)Nc1cncc2ncccc12

SID-ELM-2583a2cd-21
0.184

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C[C@H](OCC1CCCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-8
0.183

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

DAR-DIA-eace69ff-31
0.183

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-1
0.182

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CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.181

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

DAR-DIA-eace69ff-35
0.181

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CNCc1ccc2cncc(NC(=O)N(CCC3CCCCC3)c3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-650655fc-5
0.180

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CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.180

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-26
0.180

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.180

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CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1

BAR-COM-4e090d3a-20
0.180

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.179

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-5
0.179

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.179

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.177

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COc1cc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2cc1OC

RUB-POS-1325a9ea-10
0.177

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[O-][S+](Cc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1

MIC-UNK-c66144cb-6
0.175

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O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(Cl)cc12

ALF-EVA-0b412456-1
0.175

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CNC(=O)CNC(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-2
0.175

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

MAK-UNK-f2409524-26
0.175

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O=C(NCC(O)Cn1ccnn1)c1ccccc1OC1CCC1

BAR-COM-4e090d3a-34
0.175

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CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)C2CCCCN2)cc1

MAK-UNK-b7886382-5
0.174

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CC(=O)Nc1cnccc1CC(C)Cn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-23
0.174

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.174

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COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-5
0.174

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

MAK-UNK-f2409524-30
0.174

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.173

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CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-6
0.173

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NCCc1cc(CC2CC2)cc2c(C3CCCC(O)C3)cc(C3CCCC3)cc12

VIC-UNK-4c50f32e-1
0.173

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.173

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CNc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)C2CCN(C(C)=O)CC2)c1

DAR-DIA-6a49afbe-3
0.172

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.172

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.172

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.172

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-16
0.172

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-19
0.172

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CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1
0.171

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-3
0.171

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.171

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O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.171

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C

MAR-TRE-3724962b-24
0.170

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.170

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.170

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.170

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

MAR-TRE-92684b97-83
0.170

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.170

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.170

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.170

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.170

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O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1

BAR-COM-4e090d3a-50
0.170

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 23 Mar 2020 22:07:44 +0000