Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05767866
MMsINC code: MMs02497370
Type:
Neutral
Formula:
C
3
4
H
4
4
N
6
O
5
SMILES:
OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C
)C(CC)C)Cc1c2c([nH]c1)cccc2
InChI:
InChI=1/C34H44N6O5/c1-5-20(4)30(33(43)39-29(34(44)45)16-22-18-37-27-13-9-7-11-24(22)27)40-32(42)28(14-19(2)3)38-31(41)25(35)15-21-17-36-26-12-8-6-10-23(21)26/h6-13,17-20,25,28-30,36-37H,5,14-16,35H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t20-,25+,28+,29-,30-/m0/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)=157.683 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 616.763 g/mol
logS: -6.83938
SlogP: 3.39284
Reactive groups: 0
Topological Properties
Globularity: 0.133043
Sterimol/B1: 2.10861
Sterimol/B2: 6.60477
Sterimol/B3: 7.9946
Sterimol/B4: 8.30091
Sterimol/L: 20.5842
Surface and Volume Properties
Accessible surface: 939.639
Positive charged surface: 583.537
Negative charged surface: 348.849
Volume: 605
Hydrophobic surface: 602.694
Hydrophilic surface: 336.945
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.