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


PUBCHEM-ZINC05408614

 MMsINC code: MMs03259426
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(CC)c1cc(ccc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-4-29-17-7-5-6-16(14-17)20(26)18-19(15-8-10-23-11-9-15)25(13-12-24(2)3)22(28)21(18)27/h5-11,14,18-19H,4,12-13H2,1-3H3/p+1/t18-,19-/m1/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)=85.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.75389  SlogP: 0.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858118  Sterimol/B1: 2.33664  Sterimol/B2: 3.86386  Sterimol/B3: 4.21663
  Sterimol/B4: 7.8011  Sterimol/L: 17.7373 
 
 Surface and Volume Properties
  Accessible surface: 656.239  Positive charged surface: 479.699  Negative charged surface: 176.54  Volume: 388.75
  Hydrophobic surface: 455.732  Hydrophilic surface: 200.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03259420
PUBCHEM-ZINC05408614