Molecular Properties | |
SMILES: | CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)C)cc23)c2cc(Cl)ccc2C1=O |
MW: | 408.14 |
Fraction sp3: | 0.23 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 65.54 |
cLogP: | 3.76 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-e9bc7c59-4
0.811
PET-UNK-fe31e24a-5
0.725
EDJ-MED-eb111c00-1
0.705
MIC-UNK-91acba05-2
0.705
PET-UNK-fe31e24a-2
0.642
PET-UNK-e9bc7c59-6
0.640
PET-UNK-e9bc7c59-5
0.620
MAT-POS-37ffad05-1
0.583
PET-UNK-ee8352fa-4
0.577
PET-UNK-7bb24635-4
0.560
PET-UNK-19e211a9-10
0.545
MAT-POS-78ab8081-6
0.545
MAT-POS-78ab8081-5
0.535
EDJ-MED-827e7cb4-2
0.533
PET-UNK-fe31e24a-8
0.533
MAT-POS-e119ab4f-2
0.533
MAT-POS-c7726e07-3
0.533
MAT-POS-c7726e07-4
0.533
EDJ-MED-0047eae5-2
0.529
RAL-THA-5e0a6f1a-1
0.524
EDJ-MED-0047eae5-1
0.520
EDJ-MED-eb111c00-2
0.519
EDJ-MED-ce467fd5-1
0.519
EDJ-MED-827e7cb4-3
0.519
PET-UNK-e9bc7c59-1
0.514
MAT-POS-97ec4bd1-4
0.514
PET-UNK-f860268d-2
0.510
PET-UNK-f860268d-5
0.510
PET-UNK-4d432d33-6
0.505
EDJ-MED-eb111c00-3
0.505
PET-UNK-4d432d33-2
0.505
MIC-UNK-482af05e-3
0.505
EDJ-MED-eb111c00-4
0.505
MAT-POS-acfe5bae-3
0.505
EDJ-MED-015fb6b4-2
0.505
EDJ-MED-43f8f7d6-1
0.505
MAT-POS-acfe5bae-2
0.505
LUO-POS-3f66b338-1
0.505
EDJ-MED-12c4873b-4
0.505
MAT-POS-a54ce14d-2
0.505
MAT-POS-a54ce14d-3
0.505
ALP-POS-b3e0acc5-1
0.500
PET-UNK-4d432d33-1
0.500
LUO-POS-868e8996-3
0.500
LUO-POS-868e8996-4
0.500
PET-UNK-4d432d33-5
0.500
RAL-THA-a9c31980-1
0.500
EDJ-MED-c4e42105-3
0.500
MAT-POS-2e8b2191-11
0.496
MAT-POS-e2d70d27-1
0.495
RAL-THA-8f106089-1
0.495
EDJ-MED-12c4873b-8
0.495
EDJ-MED-43f8f7d6-8
0.495
RAL-THA-8f106089-2
0.495
PET-UNK-c7ac4d9e-1
0.495
PET-UNK-c7ac4d9e-2
0.495
MIC-UNK-482af05e-4
0.495
RAL-THA-5ed3c24e-2
0.495
EDJ-MED-41558c53-9
0.490
EDJ-MED-c99b2211-1
0.486
EDJ-MED-cc48ee33-1
0.486
LUO-POS-8701f4c8-1
0.486
EDJ-MED-43f8f7d6-2
0.486
RAL-THA-a9c31980-4
0.486
EDJ-MED-009f762b-5
0.486
EDJ-MED-12c4873b-2
0.486
EDJ-MED-c99b2211-2
0.486
JOH-UNI-6b98e24c-2
0.486
PET-UNK-fe31e24a-4
0.486
EDJ-MED-c4e42105-2
0.483
EDJ-MED-c4e42105-4
0.483
RAL-THA-a9c31980-3
0.482
EDJ-MED-43f8f7d6-3
0.482
JOH-UNI-6b98e24c-1
0.482
RAL-THA-8f106089-3
0.481
EDJ-MED-43f8f7d6-7
0.481
EDJ-MED-12c4873b-6
0.481
RAL-THA-8f106089-4
0.481
EDJ-MED-cc48ee33-6
0.478
RAL-THA-a9c31980-5
0.477
LUO-POS-edefcc0e-1
0.477
EDJ-MED-0186a59b-6
0.477
LUO-POS-74179f4f-1
0.477
ERI-UCB-b3e6b0c2-3
0.476
MAT-POS-b4d6b7fc-4
0.474
EDJ-MED-968bafd9-1
0.474
EDJ-MED-41558c53-1
0.472
EDJ-MED-41558c53-11
0.472
PET-UNK-c671f938-2
0.471
PET-UNK-c671f938-6
0.471
EDJ-MED-827e7cb4-9
0.471
EDJ-MED-43f8f7d6-4
0.468
EDJ-MED-c4e42105-1
0.467
MAR-UCB-6ab2ec87-6
0.465
PET-UNK-d62a9a75-1
0.465
PET-UNK-d62a9a75-3
0.465
RAL-THA-a9c31980-6
0.464
PET-UNK-8f269638-1
0.464
PET-UNK-8f269638-2
0.464
ERI-UCB-b3e6b0c2-9
0.464