Molecule Details

JOH-UNI-9dc98897-7 View Submission
N#Cc1cc(C(F)(F)F)c(N2CCCOCC2)cn1
Molecular Properties
SMILES:
N#Cc1cc(C(F)(F)F)c(N2CCCOCC2)cn1
MW: 271.242
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 49.15
cLogP: 2.19878
Covalent Warhead: ✔️
Covalent Fragment: ✗

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

View

N#Cc1cc(F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-3
0.629

View
N#Cc1cc(C(F)F)c(N2CCCOCC2)cn1

JOH-UNI-9dc98897-8
0.609

View
N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1

JOH-UNI-9dc98897-10
0.515

View
N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F

JOH-UNI-9dc98897-2
0.500

View
N#Cc1ccc(N2CCCOCC2)c(Cl)n1

JOH-UNI-9dc98897-9
0.471

View
N#Cc1ccc(N2CCCOCC2)c(C(F)F)n1

JOH-UNI-9dc98897-5
0.451

View
N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.448

View
N#Cc1ncc(N2CCCOCC2)cc1F

JOH-UNI-9dc98897-1
0.443

View
N#Cc1ncc(N2CCCOCC2)cc1Cl

JOH-UNI-9dc98897-6
0.408

View
N#Cc1ncc(N2CCCOCC2)cc1C(F)F

JOH-UNI-9dc98897-4
0.405

View
N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1

JOH-UNI-abdb2f0c-4
0.362

View
N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.305

View
NC1=C=NC(N2CCCOCC2)=N1

MAK-UNK-9955b1f3-14
0.300

View
O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.287

View
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1

LON-WEI-1908424e-3
0.277

View
N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.257

View
N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.257

View
O=C(Nc1cccnc1)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-1
0.250

View
CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.247

View
Cc1ccncc1NC(=O)Cc1ccc(N2CCCOCC2)cn1

PET-SGC-6016d8e6-1
0.245

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

JOH-UNI-522b0723-10
0.242

View
N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.240

View
N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.232

View
N#CN1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-17
0.224

View
N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.220

View
CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.216

View
N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.213

View
CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.212

View
CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.212

View
N#CCSc1nc(N2CCOCC2)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-38
0.211

View
CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-5
0.207

View
CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.205

View
CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-20
0.205

View
N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.205

View
CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.205

View
Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.205

View
O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.202

View
O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.202

View
Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-8
0.202

View
C[C@H]1COc2c(cc(Cl)cc2N2CCOCC2)[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-20
0.202

View
N#Cc1ccc(CN/C(=C2/C=CC(C3=NCC(c4ccc(C#N)nc4)CC3)=CN2)N2CCOCC2)cc1

MAK-UNK-9955b1f3-1
0.202

View
O=C(Nc1cccnc1)C1=CC=C(N2CCCOCC2)C=C2CCCCC21

ASH-UNK-40b46b30-15
0.198

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.198

View
CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1

MAR-TRE-6c5ef77a-83
0.198

View
CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.198

View
Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.195

View
O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.194

View
O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1

JUL-TUD-06b2044f-154
0.194

View
N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O

WIL-NOV-649f4ed0-2
0.194

View
CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.193

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-f5c2d31c-70
0.190

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-fd17a9b8-49
0.190

View
Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-43
0.190

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13
0.189

View
CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.188

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.188

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1

MAR-TRE-f5c2d31c-81
0.188

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.187

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.187

View
CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-19
0.187

View
CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.187

View
N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.186

View
Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.186

View
NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.186

View
O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1

NAU-LAT-e1818702-5
0.186

View
CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.185

View
CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1

MAR-TRE-3724962b-20
0.185

View
CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.184

View
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.184

View
Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.184

View
Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-25
0.184

View
Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-27
0.183

View
Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-28
0.183

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.183

View
Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cnc(N2CCOCC2)s1

MAT-POS-ea426761-80
0.183

View
N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.182

View
CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.182

View
N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.182

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.181

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20
0.181

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.181

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

MAR-TRE-f5c2d31c-42
0.181

View
Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.181

View
CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.181

View
Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.181

View
Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-12
0.180

View
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2N2CCOCC2)c1

KAT-FAI-9b65c29e-2
0.179

View
N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.179

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(Br)o1

MAR-TRE-fd17a9b8-85
0.178

View
Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-7
0.178

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.178

View
COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.178

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.178

View
C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-2
0.177

View
N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1

WIL-NOV-649f4ed0-1
0.177

View
Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C

MAR-TRE-3724962b-15
0.177

View
N#Cc1cc(S(=O)(=O)c2ccoc(=O)c2)ccc1N1CCO[C@@H]2CCC[C@H]21

LUI-IND-2c46affe-2
0.176

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

JOH-UNI-522b0723-11
0.176

View
Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-19
0.176

View
CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-83
0.176

View

Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 26 Mar 2020 20:08:32 +0000