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


ANALYTICONDISCOVERY-ZINC05398621

 MMsINC code: MMs00036213
Type: Ionized
Formula: C20H34N5O6+
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)C1CC[NH2+]CC1
InChI:   InChI=1/C20H33N5O6/c1-14(19(28)30-2)22-17(26)16-13-24(18(27)15-3-5-21-6-4-15)7-8-25(16)20(29)23-9-11-31-12-10-23/h14-16,21H,3-13H2,1-2H3,(H,22,26)/p+1/t14-,16+/m1/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)=77.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.521 g/mol  logS: -0.85861  SlogP: -2.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111873  Sterimol/B1: 2.18927  Sterimol/B2: 5.3175  Sterimol/B3: 5.82667
  Sterimol/B4: 9.03483  Sterimol/L: 16.8184 
 
 Surface and Volume Properties
  Accessible surface: 722.288  Positive charged surface: 599.904  Negative charged surface: 122.384  Volume: 418.375
  Hydrophobic surface: 532.05  Hydrophilic surface: 190.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00036212
ANALYTICONDISCOVERY-ZINC05398621