Molecule Details

MAR-TRE-423310b6-93 View Submission
CN(CCCN)CCCNc1c[nH]nc1CCl
Molecular Properties
SMILES:
CN(CCCN)CCCNc1c[nH]nc1CCl
MW: 259.16
Fraction sp3: 0.73
HBA: 4
HBD: 3
Rotatable Bonds: 9
TPSA: 69.97
cLogP: 1.23
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Filter6_benzyl_halide

Long aliphatic chain

Alkyl Halide

NCCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-81
0.586

View
NCCNCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-86
0.559

View
NCCNCCNCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-33
0.533

View
O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.508

View
N=C(N)NCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-59
0.500

View
O=S(=O)(O)CCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-91
0.484

View
O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.477

View
O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.470

View
NC(CCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-85
0.470

View
NC(CCCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-41
0.456

View
O=C(O)CCNc1c[nH]nc1CCl

MAR-TRE-423310b6-89
0.443

View
N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.438

View
NCCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-69
0.415

View
COC(CNc1c[nH]nc1CCl)OC

MAR-TRE-423310b6-55
0.403

View
NCc1ccc(CNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-28
0.400

View
NC(CCOCCNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-47
0.397

View
NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.389

View
CCOC(CNc1c[nH]nc1CCl)OCC

MAR-TRE-423310b6-15
0.385

View
OCC(O)C(O)C(O)C(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-87
0.362

View
COC(=O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-14
0.357

View
O=C(O)CC(O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-71
0.353

View
COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.348

View
O=C(O)CNC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-17
0.348

View
O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.348

View
ClCc1n[nH]cc1NCc1ccco1

MAR-TRE-423310b6-65
0.348

View
ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.343

View
Oc1cc(CNc2c[nH]nc2CCl)on1

MAR-TRE-423310b6-50
0.338

View
NC(CCC(O)CNc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-19
0.333

View
COC1C=CC(CNc2c[nH]nc2CCl)(OC)O1

MAR-TRE-423310b6-18
0.325

View
ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.325

View
COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.319

View
COC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-22
0.314

View
CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.306

View
CC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-54
0.304

View
NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.304

View
CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.301

View
CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.300

View
OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.296

View
O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.296

View
O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.294

View
NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.292

View
CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.292

View
O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.290

View
C=CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-29
0.288

View
COC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-27
0.286

View
CN(c1c[nH]nc1CCl)C(C)(C)C(=O)O

MAR-TRE-423310b6-58
0.286

View
NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.284

View
CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.282

View
O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.282

View
NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.280

View
O=C(O)C(Nc1c[nH]nc1CCl)c1ccccc1F

MAR-TRE-423310b6-68
0.278

View
O=C(O)CNCCN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-13
0.276

View
COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.273

View
O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.270

View
O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.270

View
O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.270

View
N=C(Nc1c[nH]nc1CCl)SCCCS(=O)(=O)O

MAR-TRE-423310b6-67
0.269

View
NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.266

View
CN(CCCCC(N)C(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-92
0.259

View
CN(CC(=O)O)c1c[nH]nc1CCl

MAR-TRE-423310b6-76
0.257

View
O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.256

View
COC(CN(C)c1c[nH]nc1CCl)OC

MAR-TRE-423310b6-37
0.254

View
CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.253

View
O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.253

View
COC(=O)CN(c1c[nH]nc1CCl)C(SC)SC

MAR-TRE-423310b6-64
0.241

View
O=C1NC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-35
0.239

View
CN(c1c[nH]nc1CCl)C(CC(=O)O)C(=O)O

MAR-TRE-423310b6-20
0.237

View
NCCCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-89
0.230

View
CN(CCCCNC(=O)/C=C/c1ccccc1)CCCNC(=O)/C=C/c1ccccc1

MIC-FED-19b1f86d-4
0.228

View
O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.228

View
CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.228

View
O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.218

View
NCCNCCNCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-45
0.213

View
O=CN(Cn1nnc2ccccc21)c1c[nH]nc1CCl

MAR-TRE-423310b6-6
0.211

View
COc1cc(C(O)CN(C)c2c[nH]nc2CCl)ccc1O

MAR-TRE-423310b6-74
0.211

View
O=C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-51
0.208

View
CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.208

View
CC(=O)NC(CCCCN)C(=O)N(C)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-23
0.207

View
OCCOCCN1CCN(c2c[nH]nc2CCl)CC1

MAR-TRE-423310b6-11
0.202

View
CN(C)CCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-83
0.200

View
O=S(=O)(O)N(c1c[nH]nc1CCl)C1CCCCC1

MAR-TRE-423310b6-63
0.200

View
CCOC(=O)C(c1csc(N)n1)N(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-44
0.200

View
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.198

View
ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.198

View
ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.195

View
CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.191

View
O=C(O)c1cc(Cl)c(=O)n(-c2c[nH]nc2CCl)c1

MAR-TRE-423310b6-66
0.190

View
Cc1cn(-c2c[nH]nc2CCl)c2nc(N)nc(=O)c-2n1

MAR-TRE-423310b6-12
0.189

View
CN(CCO)CCCCNc1ncnn2c(F)ccc12

MAN-SYN-45e45961-6
0.187

View
COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.187

View
CCNc1c[nH]c2c(Oc3cc(C)c(Br)cn3)c(Cl)c(F)cc12

BEN-VAN-d8fd1356-13
0.186

View
O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.185

View
CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.185

View
O=C(NCCCO)c1conc1CCl

MAR-TRE-a78003aa-68
0.184

View
CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.183

View
CCNCCCCN(CC)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-64
0.183

View
C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.183

View
CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.182

View
CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.181

View
CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.181

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:48:18 +0000