logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC04277896

 MMsINC code: MMs00035436
Type: Neutral
Formula: C23H39N5O5
SMILES:   O(CC(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CCNCC1)C
InChI:   InChI=1/C23H39N5O5/c1-33-15-20(29)28-12-11-27(23(32)17-7-9-25-10-8-17)14-19(28)22(31)26-18(21(24)30)13-16-5-3-2-4-6-16/h16-19,25H,2-15H2,1H3,(H2,24,30)(H,26,31)/t18-,19+/m0/s1

Download   format file 
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)=154.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.595 g/mol  logS: -3.54515  SlogP: -0.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940249  Sterimol/B1: 3.43519  Sterimol/B2: 4.23882  Sterimol/B3: 5.66133
  Sterimol/B4: 8.98145  Sterimol/L: 16.6984 
 
 Surface and Volume Properties
  Accessible surface: 737.023  Positive charged surface: 602.969  Negative charged surface: 134.054  Volume: 451.625
  Hydrophobic surface: 555.146  Hydrophilic surface: 181.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00035437
ANALYTICONDISCOVERY-ZINC04277896