Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
PUBCHEM-ZINC05978521
MMsINC code: MMs03473892
Type:
Neutral
Formula:
C
2
2
H
2
6
ClNO
SMILES:
Clc1ccc(cc1)C(NC(=O)Cc1ccccc1)C1CC1CCCC
InChI:
InChI=1/C22H26ClNO/c1-2-3-9-18-15-20(18)22(17-10-12-19(23)13-11-17)24-21(25)14-16-7-5-4-6-8-16/h4-8,10-13,18,20,22H,2-3,9,14-15H2,1H3,(H,24,25)/t18-,20-,22+/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)=62.4037 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 355.909 g/mol
logS: -6.78426
SlogP: 5.66177
Reactive groups: 0
Topological Properties
Globularity: 0.0942128
Sterimol/B1: 3.65113
Sterimol/B2: 3.79823
Sterimol/B3: 4.37627
Sterimol/B4: 10.8406
Sterimol/L: 16.8725
Surface and Volume Properties
Accessible surface: 685.903
Positive charged surface: 412.098
Negative charged surface: 273.805
Volume: 371
Hydrophobic surface: 624.451
Hydrophilic surface: 61.452
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.