Molecule Details

MAT-CRI-9411f3da-1 View Submission
CC1=CN=CC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(c2ccccc2N([O])O)CC1
Molecular Properties
SMILES:
CC1=CN=CC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(c2ccccc2N([O])O)CC1
MW: 486.597
Fraction sp3: 0.58
HBA: 9
HBD: 2
Rotatable Bonds: 8
TPSA: 109.23
cLogP: 0.306000000000003
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_acetal

het-C-het not in ring

Oxygen-nitrogen single bond

Methylendiamines (1)

C, N, O, P and S atoms in unusual valence states

Singel acyclic N-O bonds

acyclic N-C-N

acyclic NO not nitro

Nitrosone_not_nitro

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

AAR-POS-d2a4d1df-9

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O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CC1=CN=CC1CN(C)C(=O)N1CCN(c2ccccc2N(O)O)CC1

MAT-CRI-b80b8c24-1
0.465

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

MAT-CRI-b80b8c24-2
0.364

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CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.246

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C=CC(=O)N(CC)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

SAD-SAT-1f400d17-5
0.241

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CCN1C(=O)[C@@H](CC(=O)N2CCN(C)CC2)Sc2ncccc21

MAR-TRE-67513f76-5
0.239

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CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.239

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.232

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-82e3a7c7-4
0.231

View
CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1

MAR-SOS-c7881798-7
0.231

View
CN1CCN(C(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)CC1

MAR-TRE-4b834d9a-32
0.227

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Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.223

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Cc1ccc(-n2c(=O)n(CC(=O)N3CCN(C)CC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-10
0.223

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C[C@@H](CC(=O)N1CCN(C)CC1)OCC1CCCCC1

JOH-IMS-cc7b4c67-3
0.222

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CN1CCN(C(=O)COc2cccc3c2cnn3-c2ccccc2)CC1

NAU-LAT-ec9c7557-3
0.220

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CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-c7881798-10
0.217

View
CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1

MAR-SOS-82e3a7c7-5
0.217

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CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.216

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.216

View
O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28
0.215

View
CCCc1ccc(OCC(=O)N2CCN(C)CC2)cc1

JOH-IMS-cc7b4c67-1
0.213

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.212

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CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1

JAR-KUA-672ec752-3
0.212

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20
0.211

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CN1CCN(C(=O)CCN2CCNCC2)CC1

MAK-UNK-b1917cc8-2
0.210

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CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccnc2)c2ccc(F)cc2)CC1

MAR-TRE-d0525fbf-97
0.210

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.209

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.208

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.208

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CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-174c9b04-1
0.207

View
CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.207

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C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-7
0.206

View
CCNCc1cn(CC(=O)N2CCN(C)CC2)nn1

JAR-KUA-672ec752-14
0.205

View
CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.205

View
CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.203

View
CN1CCN(C(=O)c2ccccc2NC(=O)C(O)c2cccnc2)CC1

BAR-COM-4e090d3a-24
0.203

View
CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7
0.203

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CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2ccsc2)CC1

MAK-UNK-902cc841-6
0.203

View
CC(C)Cn1cc(NC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O

MAT-POS-b5746674-103
0.203

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

MAK-UNK-acefcb18-26
0.202

View
Cc1ccc2cc(CNCC(=O)N3CCN(C)CC3)[nH]c2c1

JAR-KUA-672ec752-11
0.200

View
Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.198

View
CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.198

View
CN1CCN(C(O)Cc2cncnc2)CC1

AND-WAB-bfd3647f-2
0.198

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.198

View
COC(=O)c1cccc(NS(=O)(=O)C(c2ccsc2)N2CCN(C(C)=O)CC2)c1

MAK-UNK-902cc841-14
0.197

View
CN1CCN(C(=O)COc2ccc(-c3ccoc3C(=O)N3CCN(C(=O)CCl)CC3)cc2)CC1

RAF-UNK-9885c2f5-2
0.197

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O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-5e7d1b3e-25
0.197

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

MAT-POS-ea426761-45
0.197

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-4d77710c-25
0.197

View
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2O)CC1

RED-RED-10c9212c-8
0.197

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.196

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.196

View
C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.196

View
CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2cccs2)CC1

MAK-UNK-902cc841-5
0.195

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.195

View
N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1

SAD-SAT-89668ff1-1
0.195

View
CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1

LYN-UNI-0d9431a4-4
0.195

View
NC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1

RED-RED-10c9212c-41
0.194

View
CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.193

View
Cc1ccccc1C(c1ccccc1)N1CCN(C(=O)CCl)CC1

GIA-UNK-7337c2f3-9
0.193

View
CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.193

View
CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.193

View
CC1=NC2(CCN(C(=O)CN(C)Cc3ccncc3)CC2)C(=O)N1

MAR-TRE-c8530538-25
0.192

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1

GIA-UNK-20b63697-3
0.191

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.191

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.191

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

JON-UIO-066ce08b-3
0.190

View
CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.190

View
CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.190

View
CN1CCN(C(=O)Cc2c(Cl)[nH]c3nccnc23)CC1

SID-ELM-1f105489-8
0.190

View
CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1

UNK-UNK-2ede4078-27
0.189

View
CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1

NIC-BIO-2722da07-2
0.189

View
CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.189

View
CCNc1cc(C)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1

MAR-TRE-f5c2d31c-58
0.189

View
CN(C(N)=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-32
0.189

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

NIC-BIO-174c9b04-3
0.189

View
Cc1nn(C)c(C)c1CCC(=O)N1CC(N(CC(C)C)C2CCN(C)CC2)C1

MAT-POS-ea426761-99
0.189

View
CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.188

View
C=CC(=O)N(C)[C@@H](C)c1ccccc1N1CCCS1(=O)=O

DAV-IMP-59dd6621-18
0.188

View
O=C(Nc1ccccc1N1CCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-2
0.188

View
O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1

NIM-UNI-13494739-6
0.188

View
CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1

NIC-BIO-174c9b04-2
0.188

View
CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)c4ccccc4)cc23)CC1

NIC-UNI-f08e2453-1
0.188

View
CC(=O)N1CCN(C(O)c2cccs2)CC1CNS(=O)(=O)c1ccc(C)cc1

DOU-UNK-b5326f8f-6
0.188

View
O=C(Nc1cccnc1)N1CCC(CN2CCc3ccccc32)CC1

RED-RED-10c9212c-5
0.188

View
O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.188

View
CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.187

View
N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

DAR-DIA-3e9bbd81-11
0.186

View
CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.186

View
Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.186

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.186

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.185

View
Cc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)O)C2

MAR-TRE-74c6519b-13
0.185

View
CCCN1CCN(C(=O)C[C@H]2Sc3ncccc3N(C)C2=O)CC1

MAR-TRE-67513f76-40
0.185

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.185

View
CC(=O)N(C[C@H]1CN(C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-3
0.185

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.185

View
N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.185

View
CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncncc23)CC1

SID-ELM-1f105489-7
0.185

View
CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-4
0.185

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Discussion:

Contributor: Matthew Cottee, Crick Institute - Thu, 26 Mar 2020 23:20:05 +0000