Molecule Details

CAS-DEP-167c18e3-2 View Submission
Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1
Molecular Properties
SMILES:
Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1
MW: 294.398
Fraction sp3: 0.32
HBA: 2
HBD: 2
Rotatable Bonds: 4
TPSA: 41.13
cLogP: 4.60182
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-2

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.383

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.348

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.342

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CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.312

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.299

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.294

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

BAR-COM-4e090d3a-20
0.292

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O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1

AAR-POS-fca48359-1
0.284

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Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-9
0.284

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.284

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.280

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.278

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.278

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.278

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Cc1ccncc1NC(=O)c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-16
0.278

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.278

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.277

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CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.274

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O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-30
0.272

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.271

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CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-13
0.271

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.269

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.268

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CC1NCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-7
0.268

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.266

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.266

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.266

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.266

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CN(C(=O)NC1CC1)c1ncc2ccc(NC(=O)c3ccccc3)cc2n1

NIC-UNI-80385019-1
0.265

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.265

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O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1

CAS-DEP-e179b1f5-3
0.264

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.263

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.263

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C

JOH-UNI-522b0723-9
0.263

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.262

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.262

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.262

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.261

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1

JOH-UNI-522b0723-8
0.260

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.260

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O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.259

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.259

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.258

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

CHR-SOS-7098f804-6
0.257

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.256

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

MAR-TRE-f6f5f473-29
0.256

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

KEI-TRE-d5e2018a-28
0.256

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.256

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CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.255

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

DAR-DIA-eace69ff-6
0.255

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.254

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.253

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.253

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.253

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.253

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Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.253

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.253

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.253

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.253

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.253

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.250

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N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.250

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.250

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.250

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O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.250

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O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-9
0.248

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.247

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.247

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.247

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.247

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.247

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.247

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Cc1ccncc1NC(=O)c1ncccc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-18
0.245

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.244

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-19
0.244

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.244

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.244

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Cc1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CS(=O)(=O)c3ccccc32)c1

ARI-TAT-5792557e-5
0.243

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Cc1nc(N)nc(C)c1CC(=O)N1CCOCC1CC(=O)Nc1ccccc1

MAR-TRE-dab8f6ea-3
0.242

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.242

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CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.241

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CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1

GIA-UNK-d2defdc3-4
0.241

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.241

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.241

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.241

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Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.241

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.241

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Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.241

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CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.241

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CC(=O)Nc1cccc(C2CCCC2=O)c1

MAK-UNK-c8c8f7e2-19
0.241

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.240

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.239

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CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.238

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.238

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-14
0.238

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CC(=O)Nc1cccc(N2CCCC2OO)c1

MAK-UNK-c8c8f7e2-29
0.238

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.237

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.237

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O=S1(=O)C=CC(Nc2ccccc2)C1

MAK-UNK-752736de-10
0.236

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.235

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Discussion:

Contributor: Casper Steinmann, Department of Chemistry and Bioscience, Aalborg University - Thu, 02 Apr 2020 10:27:04 +0000