Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC04823003
MMsINC code: MMs02409816
Type:
Ionized
Formula:
C
2
2
H
3
1
N
4
O
7
-
SMILES:
Oc1c(N)c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)
[O-]
InChI:
InChI=1/C22H32N4O7/c1-10(2)16(21(31)26-9-5-6-14(26)22(32)33)24-20(30)17(12(4)27)25-19(29)13-8-7-11(3)18(28)15(13)23/h7-8,10,12,14,16-17,27-28H,5-6,9,23H2,1-4H3,(H,24,30)(H,25,29)(H,32,33)/p-1/t12-,14-,16+,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)=116.825 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 463.511 g/mol
logS: -2.95365
SlogP: -1.35628
Reactive groups: 0
Topological Properties
Globularity: 0.0725615
Sterimol/B1: 2.90846
Sterimol/B2: 3.34324
Sterimol/B3: 6.04977
Sterimol/B4: 7.92939
Sterimol/L: 19.863
Surface and Volume Properties
Accessible surface: 746.437
Positive charged surface: 466.872
Negative charged surface: 279.565
Volume: 430.125
Hydrophobic surface: 446.589
Hydrophilic surface: 299.848
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
Acid groups: 2
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02409815
NCID-ZINC04823003