Molecule Details

UNK-UNK-2ede4078-53 View Submission
CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1
Molecular Properties
SMILES:
CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1
MW: 359.16
Fraction sp3: 0.23
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 53.51
cLogP: 3.4
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2021-05-26

Ketone

N#Cc1ccnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1

UNK-UNK-2ede4078-43
0.543

View
O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.357

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CC(=O)c1ccc(N2CCN(Cc3c(O)ccc4ccncc34)CC2)cc1

UNK-UNK-2ede4078-11
0.356

View
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.330

View
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.330

View
CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3ccccc3c1)C2

MAT-POS-ea426761-76
0.327

View
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1

UNK-UNK-2ede4078-92
0.323

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1

BEN-DND-7e92b6ca-14
0.319

View
Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1

UNK-UNK-2ede4078-86
0.315

View
O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.312

View
Cc1cccc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1

UNK-UNK-2ede4078-45
0.309

View
CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.305

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

MAT-POS-916a2c5a-4
0.297

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

EDJ-MED-78f964c8-1
0.297

View
CC(=O)c1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2)c(F)c1

UNK-UNK-2ede4078-74
0.293

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.291

View
O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

UNK-UNK-2ede4078-24
0.286

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.282

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.282

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O=C(CCl)N1CCN(C(=O)c2ccc(COc3ccc(N4CCN(C(=O)CCl)CC4)cc3)cc2)CC1

YOI-UNK-090ea88a-1
0.277

View
O=C(Cc1cc(Cl)cc(N2CCN(C(=O)c3ccco3)CC2)c1)Nc1cncc2ccccc12

LON-WEI-9739a092-6
0.274

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COc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC

JON-UNI-bb9dc649-18
0.272

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O=C1CC(Oc2cccc(N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)c2)N1

ERI-UCB-ce40166b-21
0.271

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O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.269

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NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1

WAR-XCH-b6889685-28
0.269

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CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.268

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1

ERI-UCB-a0b0dbcb-4
0.267

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2
0.265

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COc1c(SC)ccnc1C(=O)N1CCN(C(=O)C/C=C/F)CC1

JON-UNI-bb9dc649-1
0.263

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.263

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(F)c2)CC1

BEN-DND-7e92b6ca-15
0.263

View
CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C

SEL-UNI-8426c22c-4
0.261

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Cc1ccc2cccc(C(=O)N3CCN(c4cccc(O)c4)CC3)c2n1

UNK-UNK-2ede4078-99
0.260

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Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1Cl

UNK-UNK-2ede4078-69
0.260

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.259

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.258

View
COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5
0.257

View
COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

BEN-DND-7e92b6ca-12
0.257

View
N#Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-3
0.257

View
CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-99
0.257

View
CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-20
0.257

View
O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

MAT-POS-162a9720-5
0.256

View
CSc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC

JON-UNI-bb9dc649-17
0.255

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C

MIC-UNK-a28eba03-1
0.253

View
Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1

UNK-UNK-2ede4078-75
0.253

View
CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1

JAR-KUA-672ec752-3
0.250

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1

DAN-MCD-cb24a79d-1
0.250

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.247

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.247

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.247

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.247

View
CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.247

View
O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-8fd29122-2
0.244

View
CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.244

View
O=C(Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)cc1)Nc1cccnc1

MAK-UNK-de8f6d00-3
0.243

View
O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1

TRI-UNI-97428359-3
0.243

View
O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.241

View
CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-4
0.239

View
Cn1ccc(=O)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1

PET-UNK-82544c07-1
0.237

View
CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C

UNK-UNK-2ede4078-93
0.237

View
CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-5
0.237

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1

MIC-UNK-460e637d-3
0.236

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCn2ccnc2C1

BEN-DND-7e92b6ca-9
0.235

View
CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.235

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccc(F)cc2)CC1

KOV-VNK-5e1a909f-45
0.235

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.235

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.235

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

UNK-UNK-2ede4078-79
0.235

View
O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.235

View
O=C(c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1

UNK-UNK-2ede4078-76
0.234

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.233

View
C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.233

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.233

View
O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-58
0.233

View
O=C(CCl)N1CCN([C@@H](c2cccc3ccccc23)N2CCCOCC2)CC1

JOO-IND-3132366c-1
0.233

View
Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.233

View
CC(=O)N1CCN(C(C(=O)Cc2cncc3ccccc23)c2ccc(N(C)C)cc2)CC1

NAU-LAT-a5c7d7cb-5
0.233

View
O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1ccc(N2CCNCC2)cc1

MAK-UNK-b7886382-2
0.233

View
C[C@H](CNC(=O)CCc1ccc(N2CCCC2)cc1)c1cccs1

AAR-UNI-c25c2f1e-47
0.232

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-36
0.232

View
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1

MAR-TRE-a9136c7b-76
0.232

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-45
0.232

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-45
0.232

View
CN1CCN(C(=O)Nc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-12
0.232

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.231

View
CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2C)CC1

DAR-DIA-5d6f1b43-19
0.230

View
COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.229

View
CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.229

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.229

View
C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.229

View
O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.229

View
NS(=O)(=O)c1ccc(N2CCC(N3CCC(Sc4cccc5ccccc45)CC3)CC2)cc1

WAR-XCH-b6889685-52
0.229

View
O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.227

View
O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.227

View
O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.227

View
CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.226

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

SAD-SAT-5b1897b2-4
0.226

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.226

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2)CC1

KOV-VNK-5e1a909f-43
0.226

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.226

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Discussion:

Contributor: UNK, UNK - Sun, 30 May 2021 01:49:55 +0000