Molecule Details

Molecular Properties
SMILES:
CCC(=O)NC(N)c1ccc2c(c1)N(C)CCC2
MW: 247.17
Fraction sp3: 0.5
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 58.36
cLogP: 1.55
Covalent Warhead:
Covalent Fragment:

non_ring_acetal

het-C-het not in ring

acyclic N-C-N

CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CN1CCCc2ccc(C(N)CCN)cc21

MAK-UNK-53da93bf-2
0.530

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.412

View
CN1CCCc2ccc(S(=O)(=O)NCN3CCOCC3)cc21

MAK-UNK-0b1cbb06-1
0.341

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CC(=O)N(CCC1CCON1)C1CC(c2ccc3c(c2)N(C)CCC3)CC(S(N)(O)O)C1

NEA-WAB-7f018ee1-1
0.303

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NCCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-3
0.295

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CN1CCCc2ccc(S(=O)(=O)C(=O)N3Cc4ccccc4C(c4ccccc4)C3)cc21

JAR-IMP-ed466bb3-1
0.282

View
CC(CNCCCO)CN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-2
0.280

View
Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-05cff2e1-1
0.277

View
CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21

DUN-NEW-f8ce3686-14
0.267

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N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-6a1b02a9-1
0.267

View
CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-abcbce68-1
0.264

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CNCc1cc(-c2ccccc2F)n(S(=O)(=NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)c2cccnc2)c1

MAK-UNK-9a6be56d-5
0.263

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Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-2
0.263

View
CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-6
0.261

View
NCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-4
0.260

View
CN1CCCc2ccc(S(=O)(=O)N(C)Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-3
0.256

View
CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.256

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2

PET-SGC-616b7348-1
0.255

View
CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc2c(c1)N(C)CCC2

MAK-UNK-9a6be56d-4
0.250

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CN1CCCc2ccc(S(N)(=O)=CNCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-25
0.250

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.245

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CN1CCCc2c(O)cc(S(N)(=O)=O)cc21

JAC-UNI-14c2e728-1
0.244

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NS(=O)(=O)c1ccc2c(c1)N(CCC(Cc1ccncc1)NC(=O)NC1CCCCC1)CCC2

PET-SGC-f913cec9-2
0.243

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.242

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.242

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NS(=O)(=O)c1ccc2c(c1)N(CCC(=O)c1c[nH]c3ncccc13)CCC2

NAU-LAT-42d4957e-5
0.241

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NS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(O)CC1)CCC2

PET-SGC-908c18f3-1
0.239

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NS(=O)(=O)c1ccc2c(c1)N(CCC(CNC(=O)NC1CCCCC1)c1ccncc1)CCC2

PET-SGC-f913cec9-1
0.239

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.234

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.233

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NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-481b48b7-1
0.233

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2

PAU-UNI-2d648ace-1
0.232

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Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1

PET-SGC-c4a91520-1
0.232

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CC1CC=NCC1NC(=O)COCN1CCCc2ccc(S(N)(=O)=O)cc21

WIL-WAB-1289c0dd-2
0.231

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Cc1c[nH]c3ncccc13)CCC2

PET-SGC-fc67af9f-1
0.230

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NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2

PET-SGC-59809fea-1
0.229

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2

TAM-UNI-c140e31a-4
0.229

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Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1

NAU-LAT-42d4957e-4
0.228

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Cc1cc(CN(CCCCN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

PET-SGC-210d4c30-1
0.228

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(F)cc1

DAN-RED-da448e80-7
0.225

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(Cl)cc1

DAN-RED-da448e80-11
0.225

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCCc3ccncc32)cc1

DAN-RED-da448e80-15
0.221

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C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.221

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2

NAU-LAT-42d4957e-3
0.220

View
CCC(C)NC(=O)COc1c(C)cccc1C

ALE-UNK-fca05062-5
0.218

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccccc1

DAN-RED-da448e80-3
0.218

View
CN1CCCc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-26
0.218

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.217

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CC3CC1CN3C(=O)CCl)CCC2

MAK-UNK-10799360-30
0.217

View
CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.217

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CC(O)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-34
0.217

View
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CCl

MAR-TRE-6a44bbf2-46
0.216

View
CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.215

View
Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.213

View
NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.213

View
C#CCNC(=O)c1ccc2c(c1)CCCN2C(=O)C=C

DAV-IMP-59dd6621-29
0.213

View
COc1ccc(C(CN2CCCC2)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-69
0.213

View
NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CC3CC1N(C(=O)CCl)C3)CCC2

MAK-UNK-10799360-15
0.211

View
CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.209

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CCC(=O)NCCC1CCc2ccc3c(c21)CCC3

ANT-OPE-997bdc93-2
0.209

View
Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21

MIH-UNI-6b9ca91a-3
0.208

View
COC(C)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-32
0.207

View
Cc1cc(CN(CCCN(C)CN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

DAR-DIA-37454fd7-1
0.207

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1cccs1

DAN-RED-da448e80-19
0.206

View
CC(=S)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-7
0.205

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.205

View
C=CC(=O)N1CCCc2cc(C(=O)OC)ccc21

DAV-IMP-59dd6621-22
0.205

View
CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.202

View
CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.202

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Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.202

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-6
0.202

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.202

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.202

View
NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2

TAM-UNI-c140e31a-17
0.202

View
Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.202

View
C=CC(=O)N1CCCc2cc(C(N)=O)ccc21

DAV-IMP-59dd6621-30
0.200

View
CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2

BAR-COM-0f94fc3d-49
0.200

View
Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.200

View
CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.200

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.200

View
CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.200

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.200

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Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.200

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.200

View
Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1

MAR-TRE-fd17a9b8-40
0.198

View
NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.198

View
C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1

JON-UIO-82a15e73-1
0.198

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.198

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.198

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.198

View
Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.198

View
C=CC(=O)N1CCCc2cc(C(=O)O)ccc21

DAV-IMP-59dd6621-9
0.198

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21

ASH-UNK-40b46b30-18
0.196

View
CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-4
0.196

View
NC(=O)NCCCNC(=O)Nc1ccccc1N1CCc2ccccc21

AAR-UNI-c25c2f1e-92
0.196

View
CCC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-3
0.196

View
O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-6a44bbf2-22
0.196

View
O=C(CCl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21

MAK-UNK-7c9d1431-26
0.196

View
C/C=C(\C=C\CN(Cc1cc(C)on1)C(=O)NC1CC1)CN1CCCc2ccc(S(N)(=O)=O)cc21

DAR-DIA-37454fd7-3
0.195

View
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.195

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Discussion: