Molecule Details

NCC1OC(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)Cc2c1ccc(O)c2O
Check Availability on Manifold
Molecular Properties
SMILES:
NCC1OC(C2CCN(Cc3ccc4[nH]ccc4c3)CC2)Cc2c1ccc(O)c2O
MW: 407.514
Fraction sp3: 0.42
HBA: 5
HBD: 4
Rotatable Bonds: 4
TPSA: 94.74
cLogP: 3.4324
Covalent Warhead:
Covalent Fragment: ✔️

catechol

catechol_A(92)

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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CN1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-3
0.534

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-8
0.489

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-13
0.489

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NCC1OC(C2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-6
0.489

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CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-5
0.474

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CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-6
0.474

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NCC1OC(C2CCCNC2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-1
0.468

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CNC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-01147c51-4
0.467

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CC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCN1C

MAK-UNK-01147c51-15
0.464

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NCC1OC(C2CCCC(O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-1
0.462

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NCC1OC(C2CC(O)CC(O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-24
0.446

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NCC1OC(C2CCC(CCC=O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-6
0.443

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NCC1OC(C2CCC(CCC=O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-16
0.443

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-7
0.442

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-2
0.442

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CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.442

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-16
0.442

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NCC1OC(C2CCCC(N)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-3
0.442

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CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-15
0.439

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NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-10
0.434

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NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-23
0.434

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NCC1OC(C2CCCC(C=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-10
0.434

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NCC1OC(C2CCCC(CO)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-11
0.433

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-5
0.429

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-8
0.429

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-6
0.429

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-2084232d-3
0.429

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CNC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-01147c51-1
0.429

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NCC1OC(C2CCCN(Cc3cscn3)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-7
0.427

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NCC1OC(C2CCC(NCCS(=O)(=O)O)CC2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-9
0.422

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CCC1CC(C2Cc3c(ccc(O)c3O)C(CN)O2)CCO1

MAK-UNK-2084232d-4
0.420

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-11
0.406

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-5
0.406

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-16
0.406

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-21
0.406

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-8
0.406

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-7
0.406

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NCC1OC(C2CCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-1
0.406

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-20
0.404

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NCC1OC(C2NCCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-2
0.404

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-14
0.404

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NCC1OC(C2CCCC(NCCO)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-13
0.404

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-12
0.404

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NCC1OC(C2CCCC(NCCO)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-3
0.404

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-5
0.404

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-7
0.404

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-11
0.404

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-2
0.404

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NCC1OC(C2CCCC(CCC=O)C2)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-19
0.404

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NCC1OC(C2C(O)CCCC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-12
0.400

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NCC1OC(C2C(O)CCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-14
0.392

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NCC1OC(C2C(O)CCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-25
0.392

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NCC1OC(C2C(O)CCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-22
0.392

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NCC1OC(C2C(O)C(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-9
0.385

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NCC1OC(C2C(O)C(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-15
0.385

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NCC1OC(C2CC(O)C(O)CC2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-3
0.381

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NCC1OC(C2CC(O)C(O)CC2O)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-10
0.381

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-17
0.380

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-15
0.380

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NCC1OC(C2CCCC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-60abb798-4
0.380

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NCC1OC(C2CCC3CC(C=O)N(CCO)CC3C2)Cc2c1ccc(O)c2O

MAK-UNK-c7aa8293-4
0.377

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CCC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)O1

MAK-UNK-2084232d-10
0.373

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NCC1OC(C2CCCC(Nc3ccc4ccccc4n3)C2)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-4
0.367

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-16
0.366

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-198e6d85-9
0.366

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-13
0.366

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NCC1OC(C2CC(O)CC(O)C2O)Cc2c1ccc(O)c2O

MAK-UNK-2084232d-12
0.366

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CN(C)CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-11
0.354

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CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-6
0.337

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CNCC(C)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-8
0.333

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NCC1OC(CCCC2CCCCC2)Cc2c1ccc(O)c2O

MAK-UNK-01147c51-2
0.324

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CC(CC1CCCCC1)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-7
0.321

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CC(=O)NCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-1
0.311

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CCCNCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-14
0.311

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.250

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CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-12
0.231

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)[nH]c3c2)CC1

JAN-GHE-1d98ec1c-3
0.225

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.223

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.219

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O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.217

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CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.214

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NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.212

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.207

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.206

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.206

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O=C(Cn1ccc2cc[nH]c2c1=O)NC(CC1CCNC1=O)C(=O)C(=O)NC12CCC(C1)C2

JIG-UNK-11bede03-3
0.203

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Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1C1OC(CO)C(OCN2CCC(O)CC2)C1O

MAK-UNK-e4a48a85-19
0.200

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CC(C)(O)c1ccccc1CC[C@H](SC1(CC(=O)O)CC1)C(=O)N1CCN(Cc2ccc3ccccc3c2)CC1

RAM-SYN-2a37ce6c-1
0.200

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NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1

MAK-UNK-1cb0e944-13
0.198

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.198

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.198

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.198

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.197

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.196

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.195

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O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-11
0.195

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C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-9
0.195

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.194

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CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

MIH-UNI-6b9ca91a-9
0.193

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-cff011c0-1
0.192

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Discussion: