Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
CHEMDIV-ZINC04931093
MMsINC code: MMs00970031
Type:
Neutral
Formula:
C
1
9
H
2
6
ClN
3
O
2
SMILES:
Clc1cc(ccc1)CN1CCN(CC(=O)NC2CCCCC2C)C1=O
InChI:
InChI=1/C19H26ClN3O2/c1-14-5-2-3-8-17(14)21-18(24)13-23-10-9-22(19(23)25)12-15-6-4-7-16(20)11-15/h4,6-7,11,14,17H,2-3,5,8-10,12-13H2,1H3,(H,21,24)/t14-,17+/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)=45.9711 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 363.889 g/mol
logS: -3.88886
SlogP: 3.5389
Reactive groups: 0
Topological Properties
Globularity: 0.062382
Sterimol/B1: 2.4708
Sterimol/B2: 2.57793
Sterimol/B3: 4.59071
Sterimol/B4: 6.54918
Sterimol/L: 18.1992
Surface and Volume Properties
Accessible surface: 635.541
Positive charged surface: 424.071
Negative charged surface: 211.47
Volume: 352.375
Hydrophobic surface: 555.599
Hydrophilic surface: 79.942
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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
: no related molecules available.