Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
ENAMINE-ZINC04468894
MMsINC code: MMs01539485
Type:
Neutral
Formula:
C
2
1
H
2
7
N
3
O
3
SMILES:
O=C1N(CC(=O)N2CC(CC(C2)C)C)C(=O)NC12CCCc1c2cccc1
InChI:
InChI=1/C21H27N3O3/c1-14-10-15(2)12-23(11-14)18(25)13-24-19(26)21(22-20(24)27)9-5-7-16-6-3-4-8-17(16)21/h3-4,6,8,14-15H,5,7,9-13H2,1-2H3,(H,22,27)/t14-,15-,21+/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)=53.8714 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 369.465 g/mol
logS: -3.92752
SlogP: 2.58597
Reactive groups: 0
Topological Properties
Globularity: 0.113948
Sterimol/B1: 2.7596
Sterimol/B2: 3.15219
Sterimol/B3: 5.70602
Sterimol/B4: 7.10903
Sterimol/L: 15.1442
Surface and Volume Properties
Accessible surface: 610.508
Positive charged surface: 418.987
Negative charged surface: 191.522
Volume: 359.125
Hydrophobic surface: 470.031
Hydrophilic surface: 140.477
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
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: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.