Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
CHEMBRIDGE-ZINC02045121
MMsINC code: MMs00700795
Type:
Neutral
Formula:
C
2
0
H
2
8
N
2
O
4
SMILES:
OC(=O)C(NC(=O)C1CCCCC1)CCCCNC(=O)c1ccccc1
InChI:
InChI=1/C20H28N2O4/c23-18(15-9-3-1-4-10-15)21-14-8-7-13-17(20(25)26)22-19(24)16-11-5-2-6-12-16/h1,3-4,9-10,16-17H,2,5-8,11-14H2,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
Drug Similarity
|
Similarity to PDB ligands
This browser does not support Java Applets.
Get the latest Java Plug-in here
.
download 2D Mol File
download 3D Mol File
Potential Energy
Epot(MMFF94)=47.723 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 360.454 g/mol
logS: -4.15925
SlogP: 2.7364
Reactive groups: 0
Topological Properties
Globularity: 0.0442393
Sterimol/B1: 3.39521
Sterimol/B2: 3.74275
Sterimol/B3: 4.42223
Sterimol/B4: 7.64022
Sterimol/L: 20.2091
Surface and Volume Properties
Accessible surface: 678.349
Positive charged surface: 454.911
Negative charged surface: 223.438
Volume: 360.625
Hydrophobic surface: 521.36
Hydrophilic surface: 156.989
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs00700796
CHEMBRIDGE-ZINC02045121