Molecule Details

JOH-IMS-cc7b4c67-7 View Submission
C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1
Molecular Properties
SMILES:
C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1
MW: 268.22
Fraction sp3: 0.93
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 32.78
cLogP: 1.75
Covalent Warhead: ✗
Covalent Fragment: ✗

C[C@@H](CC(=O)N1CCN(C)CC1)OCC1CCCCC1

JOH-IMS-cc7b4c67-3
0.557

View
C[C@H](CS[C@H]1CCO[C@@H]1C)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-5
0.315

View
C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.286

View
C[C@H](OCC1CCCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-8
0.269

View
CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.268

View
CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-174c9b04-1
0.256

View
CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1

BRU-LEF-cf996d6c-1
0.250

View
CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.250

View
CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.247

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

MAK-UNK-b1917cc8-1
0.243

View
CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.243

View
CC1CNCC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(C2CCCCC2N([O])O)CC1

MAT-CRI-b80b8c24-2
0.240

View
CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.239

View
CC(OCC1CCCCC1)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-15
0.238

View
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC1CCCCC1)C(=O)NC1c2ccccc2CC1O

ARI-TAT-5792557e-15
0.237

View
Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.236

View
CC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-1
0.235

View
CN1CCN(C(=O)CCN2CCNCC2)CC1

MAK-UNK-b1917cc8-2
0.235

View
CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.235

View
Cc1c(C(C)C(C)OCC2CCCCC2)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-7
0.234

View
O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.232

View
Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1

MAR-TRE-3724962b-9
0.227

View
CCC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-9
0.225

View
CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1

NIC-BIO-2722da07-2
0.224

View
C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.224

View
NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.224

View
CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.223

View
CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1

NIC-UNI-f08e2453-2
0.222

View
O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.221

View
CCCc1ccc(OCC(=O)N2CCN(C)CC2)cc1

JOH-IMS-cc7b4c67-1
0.221

View
CC(C)NC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-9a3d118a-3
0.221

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.217

View
CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-4
0.215

View
CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-1
0.215

View
CN1CCN(C(=O)COc2cccc3c2cnn3-c2ccccc2)CC1

NAU-LAT-ec9c7557-3
0.215

View
O=C(S)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-5ec6c2b8-2
0.212

View
CC(CNCC1CCCO1)N1CCN(C)CC1

MAK-UNK-b1917cc8-4
0.211

View
O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.209

View
CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-2
0.208

View
NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.206

View
CC1=CN=CC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(c2ccccc2N([O])O)CC1

MAT-CRI-9411f3da-1
0.206

View
CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.205

View
O=C(SCF)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-995df016-5
0.205

View
Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.205

View
Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.205

View
Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.205

View
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

JOH-UNI-8a168a37-1
0.203

View
CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.202

View
Cc1oc(C2CCN(C(=O)CC3CCCCC3)CC2)nc1C(=O)N(C)C

MAT-POS-ea426761-43
0.202

View
CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.200

View
CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.200

View
CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21

MAR-TRE-67513f76-5
0.200

View
Cc1nn(C)c(C)c1CCC(=O)N1CC(N(CC(C)C)C2CCN(C)CC2)C1

MAT-POS-ea426761-99
0.200

View
CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.200

View
CN1CCN(C(O)CC2CNCNC2)CC1

AND-WAB-9085730e-1
0.200

View
O=C(CC1CCCCC1)Nc1cncc2nccn12

SID-ELM-2583a2cd-2
0.200

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

SID-ELM-1f105489-3
0.198

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.198

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.197

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.197

View
O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.197

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.197

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.197

View
O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.197

View
CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.197

View
C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-13
0.196

View
CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1

LYN-UNI-0d9431a4-4
0.195

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.195

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

SID-ELM-1f105489-6
0.195

View
CC(C)C(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-29
0.195

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.195

View
CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.195

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1

MAK-UNK-1bb0b7ee-10
0.195

View
CCNCc1cn(CC(=O)N2CCN(C)CC2)nn1

JAR-KUA-672ec752-14
0.195

View
O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.194

View
CC(C)C[C@H](NC(=O)OCCC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-4
0.194

View
CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.194

View
CNCC1CCCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)C1

LON-WEI-b2874fec-26
0.194

View
CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.194

View
O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.194

View
O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-12
0.193

View
COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1

WAR-XCH-72a8c209-3
0.193

View
CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.193

View
CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.193

View
CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.193

View
CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.193

View
O=C(CCl)N1CCN(C(c2cc(Cl)cc(Cl)c2)C2CCCCC2)CC1

GIA-UNK-4de5abb1-3
0.193

View
COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.193

View
CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.193

View
CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-9a3d118a-2
0.192

View
COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1

ALP-POS-3fc1724e-7
0.192

View
CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.192

View
CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-bf9c9ac8-6
0.192

View
CCCC(Cl)C(=O)N1CCC(C(=O)N(C)C(C)C2=CCCC(C#N)=C2)CC1

ASH-SAT-43770c7d-6
0.192

View
CNC(=O)OC1CCN(C(=O)N2CCCCC2)CC1

GIA-UNK-595fac82-1
0.192

View
CC(CC1CCCCC1)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-7
0.191

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

JAR-KUA-672ec752-3
0.191

View
CC(C)S(=O)(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-25
0.191

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

GIA-UNK-d2defdc3-4
0.190

View
CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.190

View

Discussion:

Contributor: John Thurmond, IMSA - Sat, 03 Apr 2021 18:38:38 +0000