Molecule Details

TJS-FNM-1e2be827-1 View Submission
CCNC1NCCCC1N(CNS(C)(O)O)C(O)N(CN(C)C(O)NC1CC1)C1CCOCC1
Molecular Properties
SMILES:
CCNC1NCCCC1N(CNS(C)(O)O)C(O)N(CN(C)C(O)NC1CC1)C1CCOCC1
MW: 509.34
Fraction sp3: 1.0
HBA: 12
HBD: 8
Rotatable Bonds: 14
TPSA: 147.99
cLogP: -0.51
Covalent Warhead: ✗
Covalent Fragment: ✗

gte_4_basic_N

non_ring_CH2O_acetal

non_ring_acetal

het-C-het not in ring

Methylendiamines (1)

Methylendiamines (2)

Methylendiamines (3)

Singel acyclic N-S bonds

acyclic N-C-N

Long aliphatic chain

Hetero_hetero

CCNC1NCCCC1N(CNS(C)(O)O)C(O)NC1CCOCC1

TJS-FNM-87ae0f72-1
0.611

View
OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.214

View
CC1CCNCC1NC(O)C(CCNS(C)(O)O)C1CCCCC1

AND-WAB-9085730e-2
0.190

View
C[C@H](CN1CCC=C(F)C1)N(C)C1CCOCC1

JOH-ILL-98f23d0b-1
0.180

View
Cc1onnc1C(CN(C)C(O)NC1CC1)c1nccc(NNC(O)C(CNNC(C)(O)O)c2ccccc2)c1C

NAN-UNA-09de0ba4-1
0.176

View
C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.172

View
O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.160

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CC(=O)N(CCC1CCON1)C1CC(c2ccc3c(c2)N(C)CCC3)CC(S(N)(O)O)C1

NEA-WAB-7f018ee1-1
0.160

View
CS(=O)(=O)NCCC(C(=O)CCc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-86e8bacf-1
0.159

View
CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.158

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)c2cnc(NCN(c3ccccc3)C(O)NC3CCCNC3)cc21

MAK-MCD-2210d2de-1
0.155

View
C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CC1CCOCC1)c1cc(C)ccn1

AGN-NEW-9d245c51-2
0.155

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

ANT-DIA-b7f58f21-9
0.154

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(O)CCCNC1

CLI-TLC-6e8ddb09-1
0.153

View
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.152

View
CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.151

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O=C(Cc1cccc(Cl)c1)N(C#CC1CCCN1)c1cncc2ccccc12

DAR-DIA-076fb6ea-9
0.150

View
Cc1cccc([C@@H]2CCC[C@@H]2N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-60
0.150

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Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-10
0.148

View
CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1

WAR-XCH-b6889685-61
0.148

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

WAR-XCH-e55cba98-10
0.147

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

CHR-SOS-54d5cf3e-3
0.147

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.147

View
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-d55a3c2e-1
0.146

View
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-2baeb60f-1
0.146

View
CS(O)(O)NCC(C1C=CC=CC1)C(O)Nc1ccccc1-c1cccc(C(O)NCc2ccc(N)cc2)c1

ALM-FAC-f8cb99cc-1
0.146

View
CC(C)(C)c1ccc(N(C(=O)c2cnc(C3CCOC3)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-29
0.146

View
CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(C)NCC[C@H]1O

CLI-TLC-0925f3e9-1
0.145

View
O=C(Nc1cccnc1)c1cc(=O)[nH]c(C2CCOCC2)n1

MAR-TRE-2fd8122f-36
0.144

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O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1

MAR-TRE-7f7bb9f0-96
0.144

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O=C(NCCN(CC(F)F)C1CC1)N1CCCCNC(=O)C(F)(F)C1

RIC-ARG-a8e88843-3
0.144

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OC(NCCC1CNCC(NC(O)C2(C3CCCCC3)CCC(N3CCCOCC3)CC2)C1)C1CCCCC1F

MAR-UNA-b7712903-1
0.144

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1

LON-WEI-adc59df6-39
0.143

View
CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc2c(c1)CCCC2

ARI-TAT-5792557e-14
0.143

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Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-67513f76-70
0.143

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CC(C)c1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-12
0.143

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.143

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NC(=O)CN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCOCC1

EDJ-MED-d203f206-31
0.142

View
CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4ccccc34)ccn2)CC1

ANO-UNK-b6bccdab-1
0.142

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.142

View
Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43
0.142

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.142

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CN(C)S(=O)(=O)NCC1(CNC(=O)c2cncnc2)CCOCC1

MAR-TRE-be9ff7d2-54
0.142

View
CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1

PET-UNK-f92d7c0c-3
0.140

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.140

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

CHR-SOS-54d5cf3e-4
0.140

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Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.139

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CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCCC2

ARI-TAT-5792557e-22
0.139

View
CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.139

View
O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.139

View
Cc1ccncc1NC(=O)N(CCCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-2
0.138

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-16
0.138

View
CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.138

View
CC1CNCC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(C2CCCCC2N([O])O)CC1

MAT-CRI-b80b8c24-2
0.138

View
O=C(CC1CCOCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

ADA-UCB-dc2b944c-18
0.138

View
O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.137

View
C[C@@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-9c797165-38
0.137

View
CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1

CLI-TLC-0b41e95c-1
0.137

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-3baddbb3-1
0.137

View
O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.137

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1

ZAC-WAB-d55a3c2e-2
0.137

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

AGN-NEW-051944a9-1
0.137

View
Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.137

View
C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-10
0.137

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Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O

MAT-POS-b5746674-35
0.137

View
N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(c1cccnc1)C1CCOCC1)c1cccnc1

PRA-FNM-00b4ace8-1
0.137

View
CCC1NCCC(CN)C1NC(=O)CCc1c[nH]c2ccccc12

FEL-WAB-fb168420-3
0.136

View
Cc1ccc(CNC(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cc1

MAT-POS-ea426761-27
0.136

View
O=C(Nc1cncc2ccccc12)C1(CNC2CCOCC2)CCOc2ccc(Cl)cc21

EDJ-MED-f893e2a1-9
0.136

View
CN1CCN(C(=O)CC2(NC(=O)NC3CC3)CN=C3N=CC=CC32)C(CCNS(C)(=O)=O)C1

JON-FRA-b98848c1-1
0.136

View
N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.136

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCOCC2)c2cccnc2)cc1

ALP-POS-88a7a97e-9
0.136

View
COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.136

View
CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-21
0.135

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCOC1

BRU-THA-92256091-1
0.135

View
Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.135

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

MAR-TRE-423310b6-63
0.135

View
C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1

JAN-GHE-c863d918-1
0.135

View
N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.135

View
CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-48
0.134

View
CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.134

View
CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21

MAR-TRE-fffca54f-88
0.134

View
CN(c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-f9b78f78-2
0.134

View
COC(=O)c1ccc(C(c2cc(C)on2)N(C)C(=O)NC2CC2)c(NS(C)(=O)=O)c1

RAF-SAT-b3ff87a1-2
0.133

View
C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.133

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-35
0.133

View
CCc1noc(C2(NC(=O)c3cncnc3)CCOCC2)n1

MAR-TRE-be9ff7d2-79
0.133

View
N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.133

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(O[C@H]2CCOC2)cc1

BRU-THA-92256091-84
0.133

View
Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCCc1ccn[nH]1)C1CCCCC1

CHA-KIN-cd2ef30b-3
0.133

View
O=C(Cn1ccnc1)N(Cc1cc(Cl)c(Cl)cc1F)C1CCOCC1

JUL-TUD-06b2044f-130
0.133

View
C=CC(=O)N(C1CCOC1=O)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-96
0.133

View
CC(O)C[C@](C)(C1=NC(O)=CC1)[C@@H]1CCC[C@H]1[C@@H]1CCC[C@H]1NC(=O)O

JON-UNI-57097b3f-7
0.133

View
CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-9
0.133

View
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.133

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

CHR-SOS-54d5cf3e-1
0.133

View
CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1

ROM-UNK-ef52a3c9-3
0.133

View
C=CC(=O)N(c1ccc(C2CCOC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-83
0.132

View
C=CCN[C@H]1C[C@@H]1NC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-4
0.132

View
COc1ncc(NC(=O)[C@@H](N)C2CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-80
0.132

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Discussion:

Contributor: TJS, FNM - Tue, 06 Oct 2020 18:31:49 +0000