Molecule Details

WIL-LEE-23e8b574-5 View Submission
CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1
Molecular Properties
SMILES:
CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1
MW: 317.433
Fraction sp3: 0.61
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 47.02
cLogP: 1.306
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_acetal

Methylendiamines (1)

acyclic N-C-N

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

AAR-POS-d2a4d1df-2

View
OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

AAR-POS-d2a4d1df-21

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

AAR-POS-d2a4d1df-24

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View
NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

AAR-POS-d2a4d1df-4

View

O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.732

View
Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.486

View
Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.366

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

SIM-SYN-f15aaa3a-1
0.359

View
CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.339

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

MAK-UNK-6ca90168-12
0.338

View
CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.338

View
C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.338

View
CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.337

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

GIA-UNK-20b63697-5
0.329

View
Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.329

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.329

View
CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.328

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

GIA-UNK-20b63697-6
0.324

View
CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.319

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.318

View
Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.316

View
Cc1ccccc1C(c1ccccc1)N1CCN(C(=O)CCl)CC1

GIA-UNK-7337c2f3-9
0.316

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.315

View
O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.314

View
N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.314

View
CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.313

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.312

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.312

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1

GIA-UNK-20b63697-3
0.312

View
CC(=O)N1CCN(C(C(=O)Cc2cncc3ccccc23)c2ccc(N(C)C)cc2)CC1

NAU-LAT-a5c7d7cb-5
0.310

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

GIA-UNK-20b63697-7
0.310

View
O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.310

View
O=C(CO)N1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-8
0.308

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.307

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.307

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-1
0.307

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1

GIA-UNK-7337c2f3-10
0.307

View
O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.304

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.303

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.303

View
CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.303

View
NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1

MAK-UNK-e4a48a85-13
0.301

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

GIA-UNK-7337c2f3-5
0.299

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1

GIA-UNK-7337c2f3-12
0.299

View
CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

MED-COV-4280ac29-21
0.298

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

GIA-UNK-20b63697-1
0.297

View
O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.293

View
CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.288

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CC1

GIA-UNK-7337c2f3-11
0.287

View
CC1C(O)CCCN1C(C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1

MAK-UNK-b1d4dcd7-7
0.286

View
CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.286

View
N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

DAR-DIA-3e9bbd81-11
0.284

View
CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.284

View
CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.284

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

GIA-UNK-7337c2f3-13
0.284

View
CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.284

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3ccsc3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-2
0.282

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc3ccccc3c2)CC1

GIA-UNK-7337c2f3-15
0.280

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.278

View
N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.276

View
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.276

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.276

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

MIH-UNI-e573136b-6
0.276

View
O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cc(Cl)cc(Cl)c1

GIA-UNK-c4371e97-1
0.275

View
Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.275

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-2
0.275

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-10
0.275

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-6ab519a7-1
0.275

View
CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NIR-THE-590dedc7-1
0.275

View
O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-1
0.274

View
CC(=O)N1CCN(C(C(=O)Nc2cc[nH]c(=O)c2)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-6
0.273

View
CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2cccs2)CC1

MAK-UNK-902cc841-5
0.272

View
CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.271

View
CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.271

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cc(-c3ccccc3)on2)CC1

GIA-UNK-7337c2f3-14
0.271

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

MAK-UNK-acefcb18-16
0.268

View
O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.268

View
CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.268

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.268

View
CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.268

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.267

View
Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-17
0.267

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1

ANT-OPE-7824651a-2
0.267

View
COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-11
0.267

View
O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.266

View
CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.265

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

NJA-MAN-b9fb953f-8
0.262

View
CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.262

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.262

View
Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.261

View
CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.261

View
CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-6435e6c2-1
0.261

View
CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.261

View
O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-6
0.260

View
CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.260

View
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.260

View
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.260

View
O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.260

View
CC(=O)N1CCN(C(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2cccs2)CC1

MAK-UNK-902cc841-9
0.258

View
CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.257

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.257

View
CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.257

View
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-1cb0e944-1
0.256

View
NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-5e88aa6a-6
0.256

View

Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Fri, 03 Apr 2020 04:32:41 +0000