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


AURORAFEINCHEMIE-ZINC04084931

 MMsINC code: MMs00467931
Type: Ionized
Formula: C22H35N2O4+
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH2+]CCCN2CCCC2=O)C1=O
InChI:   InChI=1/C22H34N2O4/c1-21-6-3-7-22(14-27-22)18(21)11-15-16(20(26)28-17(15)12-21)13-23-8-4-10-24-9-2-5-19(24)25/h15-18,23H,2-14H2,1H3/p+1/t15-,16-,17-,18+,21-,22-/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)=47.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.532 g/mol  logS: -2.80313  SlogP: 1.0893  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607709  Sterimol/B1: 2.02707  Sterimol/B2: 3.68851  Sterimol/B3: 5.94606
  Sterimol/B4: 6.29197  Sterimol/L: 19.919 
 
 Surface and Volume Properties
  Accessible surface: 674.406  Positive charged surface: 508.081  Negative charged surface: 166.326  Volume: 393.125
  Hydrophobic surface: 537.224  Hydrophilic surface: 137.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00467930
AURORAFEINCHEMIE-ZINC04084931