Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC01689616
MMsINC code: MMs02322087
Type:
Neutral
Formula:
C
2
1
H
2
6
N
6
O
5
SMILES:
OC(=O)C(NC(=O)c1ccc(NCC2Cc3c(nc(nc3N)N)CC2)cc1)CCC(O)=O
InChI:
InChI=1/C21H26N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h2-5,11,16,24H,1,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t11-,16-/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)=33.8372 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 442.476 g/mol
logS: -3.10472
SlogP: 0.90574
Reactive groups: 0
Topological Properties
Globularity: 0.0603272
Sterimol/B1: 2.25924
Sterimol/B2: 3.94317
Sterimol/B3: 5.38417
Sterimol/B4: 8.4628
Sterimol/L: 21.6352
Surface and Volume Properties
Accessible surface: 744.66
Positive charged surface: 498.365
Negative charged surface: 246.295
Volume: 399
Hydrophobic surface: 339.681
Hydrophilic surface: 404.979
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02322088
NCID-ZINC01689616