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


ENAMINE-ZINC06638562

 MMsINC code: MMs01688452
Type: Neutral
Formula: C22H28N4O3+2
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C([NH+]1CC[NH+](CC1)C\C=C\c1cccc
c1)C
InChI:   InChI=1/C22H26N4O3/c1-18(22(27)23-20-9-11-21(12-10-20)26(28)29)25-16-14-24(15-17-25)13-5-8-19-6-3-2-4-7-19/h2-12,18H,13-17H2,1H3,(H,23,27)/p+2/b8-5+/t18-/m0/s1

Download   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)=143.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.87397  SlogP: 0.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408249  Sterimol/B1: 2.17942  Sterimol/B2: 3.49233  Sterimol/B3: 4.27724
  Sterimol/B4: 6.98246  Sterimol/L: 23.7015 
 
 Surface and Volume Properties
  Accessible surface: 715.824  Positive charged surface: 440.702  Negative charged surface: 275.121  Volume: 398
  Hydrophobic surface: 540.537  Hydrophilic surface: 175.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs01688454
ENAMINE-ZINC06638562


MMs01688453
ENAMINE-ZINC06638562