Molecule Details

O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1
MW: 392.543
Fraction sp3: 0.52
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 53.43
cLogP: 4.6158
Covalent Warhead:
Covalent Fragment: ✔️

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

VIR-GIT-7b3d3065-3

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

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

AAR-POS-0daf6b7e-21

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-b0339bbe-6
0.549

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O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.421

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.417

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

DUN-NEW-f8ce3686-18
0.394

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.348

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.341

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.326

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

WAR-XCH-bdd24732-43
0.324

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

WAR-XCH-bdd24732-44
0.320

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.319

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.315

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.310

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O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#Cc2cccnc2)CCCCC1

WAR-XCH-bdd24732-8
0.309

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.309

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.309

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.306

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

WAR-XCH-bdd24732-42
0.296

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.296

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.293

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.292

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.290

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O=C(CCl)N1C2CC(c3ccccc3)(c3ccccc32)C1Cc1cccnc1

MAK-UNK-ec98eaf6-26
0.290

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.289

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.289

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.284

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O=C(CN(C(=O)Cc1cccnc1)c1ccc(-n2cnnc2)cc1)N1CCNCC1

ALP-POS-c0c213c9-19
0.282

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.280

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.280

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.279

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

WAR-XCH-bdd24732-9
0.279

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.277

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O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-16
0.276

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.276

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.275

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OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1

WAR-XCH-79d12f6e-13
0.275

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.274

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.274

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O=C(CN(C(=O)Cc1cccnc1)c1ccc(-c2ncccn2)cc1)N1CCNCC1

ALP-POS-c0c213c9-10
0.273

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.273

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-10
0.272

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1

ANT-OPE-6e66bf84-1
0.272

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O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-30
0.272

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.272

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CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.271

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-14
0.270

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.268

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.267

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.267

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.266

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O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1

BEN-BAS-edf2ae6d-1
0.265

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

WAR-XCH-bdd24732-1
0.264

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O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-1
0.264

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.264

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O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.263

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

DUN-NEW-f8ce3686-17
0.262

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O=C(Cc1cccnc1)N1CCC[C@H]1c1noc(C2CC2)n1

JAG-UCB-cedd89ab-4
0.262

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.261

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O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.260

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.260

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.258

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.258

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-10
0.257

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-3
0.257

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.256

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.255

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.255

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O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1

WAR-XCH-72a8c209-4
0.255

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-3
0.255

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CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12

DUN-NEW-f8ce3686-20
0.255

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.253

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COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.253

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.252

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.252

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)Cc1cccnc1

MAK-UNK-10799360-24
0.252

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

WAR-XCH-bdd24732-41
0.252

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NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-7
0.250

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Cc1cc(CN(C(=O)NC2CC2)C2(C)C(O)CCCN2Cc2ccccc2)no1

IFT-SAT-023cfffe-5
0.250

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CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.250

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O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1

ASH-UNK-40b46b30-9
0.250

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.250

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O=C(CCl)N(c1cccnc1)[C@@]1(c2cnoc2)CCCOC1

BEN-BAS-bba3cb69-1
0.250

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O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.248

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O=c1c(NCCc2cccnc2)nc2ccncc2n1Cc1ccccc1

MAR-TRE-04c86cea-83
0.248

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.248

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Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.248

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.248

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.248

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.247

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O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1

WAR-XCH-79d12f6e-7
0.247

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-8
0.246

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O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-89
0.245

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.245

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.245

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O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1

MAR-TRE-f6f5f473-52
0.245

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

CHR-SOS-b301fc01-7
0.243

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O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1

ERI-UCB-ce40166b-23
0.243

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C[C@@H](O)c1ccc(C2(CNC(=O)C(=O)Nc3cccnc3)CCCC2)s1

MAR-TRE-04c86cea-76
0.243

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.242

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.242

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.242

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Discussion: