Molecule Details

WAR-XCH-79d12f6e-16 View Submission
Cn1ccc2cccc(C3(C#Cc4ccccn4)CCCCC3)c21
Molecular Properties
SMILES:
Cn1ccc2cccc(C3(C#Cc4ccccn4)CCCCC3)c21
MW: 314.432
Fraction sp3: 0.32
HBA: 2
HBD: 0
Rotatable Bonds: 1
TPSA: 17.82
cLogP: 4.8269
Covalent Warhead: ✗
Covalent Fragment: ✔️

triple bond

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

AAR-POS-0daf6b7e-21

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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NS(=O)(=O)c1cccc(C2(C#Cc3ccccn3)CCCC2)c1

WAR-XCH-e55cba98-12
0.384

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C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1

WAR-XCH-bdd24732-35
0.362

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OCc1ccncc1-c1cc(C2(C#Cc3ccccn3)CCCCC2)ccn1

WAR-XCH-79d12f6e-15
0.343

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCCC2)CC1

WAR-XCH-e55cba98-4
0.337

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OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1

WAR-XCH-bdd24732-21
0.333

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CC(=O)NCCc1c[nH]c2c(C3(C#Cc4ccccn4)CCCC3)cc(F)cc12

WAR-XCH-e55cba98-2
0.330

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Cc1ncc(C2(NC3(C#Cc4ccccn4)CCCC3)CCCCC2)s1

WAR-XCH-e55cba98-1
0.330

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O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-17
0.330

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N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1

WAR-XCH-b0339bbe-16
0.326

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.323

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Cc1ccncc1NCc1ccncc1NC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-45
0.320

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1

CHR-SOS-6c45c019-1
0.316

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O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1

WAR-XCH-e55cba98-8
0.316

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O=C(CC1(C#Cc2ccccn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-1
0.312

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O=C(Nc1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-43
0.304

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O=S(=O)(c1cccc(F)c1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-41
0.302

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O=C(c1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-44
0.300

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4
0.296

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7
0.289

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O=C(NC1CCCCC1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-42
0.288

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1

CHR-SOS-6c45c019-10
0.281

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O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-13
0.274

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Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.252

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Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21

WAR-XCH-bdd24732-22
0.230

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Cc1ccnc2[nH]c(C3(C#CC4CCCCC4)CCCCC3)nc12

WAR-XCH-79d12f6e-14
0.228

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Cc1ccnc2[nH]c(C3(C#CC4CCC[N]C4)CCCCC3)nc12

WAR-XCH-bdd24732-10
0.226

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Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-18
0.222

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O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-9
0.218

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Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-17
0.217

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Cn1cnc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-b301fc01-4
0.217

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O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-6
0.208

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Cn1ccc2cccc(N(CCNS(C)(=O)=O)C(=O)Cc3cccnc3)c21

DUN-NEW-f8ce3686-19
0.205

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

NIC-BIO-174c9b04-3
0.204

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COc1ccc(N(c2cccc3ccn(C)c23)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-7
0.204

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13
0.204

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.203

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Nc1nccc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n1

CHR-SOS-54d5cf3e-5
0.202

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Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.200

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-4
0.198

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O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-7
0.198

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Cn1ccc2cccc(N(Cc3ccc(Cl)s3)c3cccc(S(N)(=O)=O)c3)c21

WAR-XCH-72a8c209-8
0.196

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c1ccc(OCC2(c3ccccn3)CCCC2)nc1

MAK-UNK-1bb0b7ee-1
0.195

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Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1

CHR-SOS-54d5cf3e-8
0.194

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCNc2ccc(Cl)cc21

PET-UNK-c761fc18-7
0.190

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](c3nccn3-c3cncc4ccccc34)C2)CC1

XIA-UNK-e3342273-1
0.189

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O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-7
0.189

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O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-6
0.189

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14
0.185

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Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-1
0.184

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)Cc1ccccn1)C2

MAR-TRE-c8530538-98
0.184

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-13
0.184

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Cn1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-2c6614b6-4
0.183

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.182

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

JON-UIO-066ce08b-3
0.182

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.181

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.181

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.180

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15
0.178

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Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1

WAR-XCH-e55cba98-7
0.176

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c1ccc(N2CCC3(CCOC3)C2)nc1

SAN-PRI-c9355cc8-1
0.176

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CC(=O)NC(Cc1ccc(OCC2(c3ccccn3)CCCC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-30
0.175

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)CN(C)Cc1ccccn1)C2

MAR-TRE-c8530538-40
0.174

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-6
0.174

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C(#CC1(c2nc(-c3cccnc3)nc3ccccc23)CCCCC1)C1CCCNC1

WAR-XCH-bdd24732-14
0.174

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.173

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Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12

WAR-XCH-b0339bbe-1
0.173

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-49
0.173

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CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1

UNK-UNK-2ede4078-53
0.173

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.172

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N#Cc1cccc(N(C2CCC(O)CC2)C2(C#Cc3cccnc3)CCCCC2)c1

WAR-XCH-bdd24732-9
0.172

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O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.172

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Cn1cnc(C#CC2(NC(=O)Nc3cccnc3)CC2)c1

MAT-POS-13203bf4-1
0.171

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.171

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CC1C(OCC2(c3ccccn3)CCCC2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-4
0.171

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N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2

MAR-TRE-14ce9fd6-36
0.171

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Cn1ccc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-8
0.171

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CC1(C)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)CN1S(=O)(=O)CC1(C#N)CC1

MAT-POS-2e8b2191-6
0.171

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.170

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.170

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O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-5
0.170

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CC1

CHR-SOS-6c45c019-16
0.170

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O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41
0.170

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CN1C(=O)N(CC(=O)Nc2cccnc2)C(=O)C12CCCCC2

MAR-TRE-b77b7921-52
0.170

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Cc1ncc(C2(Cc3nc4c(C)ccnc4[nH]3)CCCCC2)s1

WAR-XCH-b0339bbe-2
0.170

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N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.168

View
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccccn1

MAR-TRE-f6f5f473-10
0.168

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-8
0.168

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.167

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

DRR-IMP-38dce17f-5
0.167

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COc1ccc(-n2nc(C)c3c2NC(=O)CSC32CCCCC2)cc1

CHR-GRO-51f79798-3
0.167

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c1ccc(C2CC2c2ccc3c(c2)OCCO3)nc1

JON-UNI-93996c9d-10
0.167

View
C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.167

View
CCNc1nc(C)c(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)s1

MAT-POS-ea426761-107
0.165

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CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.165

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CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-99
0.165

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Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-7
0.165

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c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.165

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.165

View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

CHR-SOS-6c45c019-2
0.165

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1

MAR-TRE-c8530538-79
0.165

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 02 Apr 2020 21:53:12 +0000