Molecule Details

DRR-IMP-38dce17f-2 View Submission
O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1
Molecular Properties
SMILES:
O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1
MW: 270.09
Fraction sp3: 0.46
HBA: 2
HBD: 0
Rotatable Bonds: 3
TPSA: 23.55
cLogP: 1.71
Covalent Warhead: ✗
Covalent Fragment: ✗

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

HYO-UNK-49a60884-1
0.667

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

AAR-POS-d2a4d1df-35
0.667

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

MED-COV-4280ac29-15
0.667

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

JOH-UNI-0e1753c1-3
0.667

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

AAR-POS-d2a4d1df-24
0.655

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

AHN-SAT-02ef6d10-10
0.643

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.639

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

JOK-SYG-18591e8f-1
0.610

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

MAT-POS-ee51dedd-1
0.600

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.585

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.585

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.569

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.548

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O=C(CCl)N1CCN(Cc2cccc(F)c2)C(=O)C1

BEN-DND-76ad4ac9-3
0.547

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NC(=O)CCCC(Cl)C(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-cff011c0-2
0.536

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.536

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O=C1NC(=O)C(CCCC(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-2a0afa28-1
0.534

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.525

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.518

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.517

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O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.509

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.509

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.507

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.507

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.507

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.500

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.500

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.500

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.500

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O=C(CCl)N1CCN(Cc2cccc(CCCNc3c[nH]c4ccc(F)cc34)c2)CC1

MAK-UNK-176ca439-7
0.494

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.493

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.493

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O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1

AHN-SAT-de2502ba-15
0.492

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.492

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.492

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.492

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.492

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CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.487

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.486

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

AAR-POS-d2a4d1df-23
0.484

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

LON-WEI-8f408cad-4
0.484

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

BEN-DND-03406596-10
0.484

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

MAR-TRE-6a44bbf2-18
0.484

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.483

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.483

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1

SAD-SAT-c989feaa-1
0.479

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-cff011c0-1
0.474

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.474

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.474

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

MAK-UNK-7c9d1431-18
0.471

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.470

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.470

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.468

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.468

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.468

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.468

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.468

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O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1

DAR-DIA-fb20be43-2
0.464

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.463

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.462

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.462

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.462

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.459

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.459

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.459

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.459

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.457

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(F)c2)CC1

GIA-UNK-7337c2f3-5
0.456

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

JOH-UNI-0e1753c1-2
0.452

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NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.451

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.450

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.448

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.446

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.444

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.444

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.444

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.444

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

STE-KUL-2e0d2e88-7
0.443

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N#COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-10dfa458-45
0.439

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.438

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

SAD-SAT-5b1897b2-2
0.438

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

JOH-UNI-23d9e1b1-1
0.438

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

MAK-UNK-6ca90168-13
0.438

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O=C(CCl)N1CCN(C(c2cccc(F)c2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-4
0.437

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.435

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.433

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.433

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.429

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.429

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.429

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CCNC(COc1cccc(CN2CCN(C(=O)CCl)CC2)c1)OCC#N

MAK-UNK-af83ef51-20
0.429

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CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1

TAM-UNI-d1c3dd9f-5
0.427

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CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1

TAM-UNI-d1c3dd9f-6
0.427

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

SAD-SAT-581007d4-4
0.426

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NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.426

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

WIL-LEE-23e8b574-3
0.426

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CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-69e28b36-1
0.426

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CC(CO)(COc1c[nH]c2ccc(F)cc12)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-6
0.426

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Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.424

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.421

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Discussion:

Contributor: Dr Ravi Singh, Imperial College London - Tue, 16 Aug 2022 10:17:45 +0000