Molecule Details

Molecular Properties
SMILES:
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1
MW: 390.16
Fraction sp3: 0.39
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 91.41
cLogP: 2.51
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-7746728699
MolPort: MolPort-020-182-390

Aliphatic long chain

Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.768

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

MAR-TRE-f5c2d31c-74
0.747

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

MAR-TRE-f5c2d31c-22
0.686

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

MAR-TRE-f5c2d31c-96
0.679

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

MAR-TRE-f5c2d31c-42
0.659

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

MAR-TRE-f5c2d31c-18
0.640

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99
0.636

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

MAR-TRE-f5c2d31c-81
0.632

View
Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

MAR-TRE-f5c2d31c-85
0.630

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

MAR-TRE-f5c2d31c-38
0.614

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

MAR-TRE-f5c2d31c-13
0.609

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

MAR-TRE-f5c2d31c-36
0.604

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

MAR-TRE-fd17a9b8-49
0.598

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

MAR-TRE-f5c2d31c-70
0.598

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

MAR-TRE-f5c2d31c-20
0.570

View
CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63
0.568

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

MAR-TRE-f5c2d31c-83
0.568

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

MAR-TRE-f5c2d31c-29
0.532

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

MAR-TRE-fd17a9b8-85
0.516

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

MAR-TRE-f5c2d31c-27
0.465

View
Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.444

View
CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.436

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

MAR-TRE-f5c2d31c-19
0.434

View
Cc1cc(C)cc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-37
0.433

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.426

View
Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-54
0.423

View
Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.408

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

MAR-TRE-f5c2d31c-7
0.396

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

MAR-TRE-f5c2d31c-28
0.394

View
CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-33
0.393

View
CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-39
0.383

View
CC(=O)N1CCOC(CNc2cc(N3CCCCC3)ncn2)C1

MAR-TRE-dab8f6ea-48
0.350

View
Cc1nc(NCCNC(=O)c2ccc(Br)o2)cc(N2CCOCC2)n1

MAR-TRE-fd17a9b8-72
0.343

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

MAR-TRE-f5c2d31c-12
0.333

View
Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

MAR-TRE-f5c2d31c-34
0.333

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

MAR-TRE-6a44bbf2-67
0.323

View
Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.303

View
C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.296

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

MAR-TRE-9c797165-83
0.296

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

MAR-TRE-f5c2d31c-8
0.294

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

MAR-TRE-f5c2d31c-25
0.290

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

MAR-TRE-67513f76-86
0.289

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

JOH-UNI-522b0723-10
0.286

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

MAR-TRE-f5c2d31c-43
0.282

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.280

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.280

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

JOH-UNI-abdb2f0c-3
0.276

View
COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.272

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.270

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.270

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.270

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.270

View
CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.269

View
Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)cc5Cl)nc34)n2)cc1

KOV-VNK-5e1a909f-32
0.264

View
N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.262

View
Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.261

View
O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.260

View
CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

MAR-TRE-9c797165-32
0.259

View
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)c1cncnc1

MAR-TRE-c317dd82-22
0.257

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.255

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.255

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.255

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.255

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

WIL-NOV-649f4ed0-2
0.255

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

MAR-TRE-67513f76-60
0.255

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

MAR-TRE-9c797165-69
0.253

View
Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.252

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.250

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

JOH-UNI-abdb2f0c-2
0.248

View
Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1

MAR-TRE-c8530538-38
0.248

View
Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.248

View
C=Cc1ncc(C)c(CCNC(=O)CN2CCOCC2)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1

AGN-NEW-9d245c51-5
0.247

View
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-5
0.246

View
O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

ALP-POS-a3de0cb1-12
0.244

View
Nc1cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)ncn1

MAR-TRE-dab8f6ea-19
0.243

View
Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.243

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

WIL-NOV-649f4ed0-5
0.243

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.242

View
Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.242

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.242

View
Cc1ccncc1NC(=O)Cc1ccc(N2CCCOCC2)cn1

PET-SGC-6016d8e6-1
0.241

View
C=CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1

SAD-SAT-f0a2747f-7
0.241

View
COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.239

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.239

View
C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1

AGN-NEW-051944a9-4
0.239

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.239

View
C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.239

View
CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.239

View
CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.239

View
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl

MAR-TRE-6a44bbf2-63
0.238

View
COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95
0.238

View
C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1

AGN-NEW-051944a9-2
0.237

View
COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.237

View
Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1

MAR-TRE-3159af1a-71
0.237

View
O=C(C1CCN(c2cc(C3CCOC3)ncn2)CC1)N1CCOCC1

MAR-TRE-dab8f6ea-39
0.236

View
O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.236

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.235

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-12
0.234

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.234

View
CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17
0.234

View

Discussion: