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


PUBCHEM-ZINC06079836

 MMsINC code: MMs03532435
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1CC[NH+](CC1)CCCN1C(\C(=C(\O)/c2ccncc2)\C(=O)C1=O)c1cc(O)cc
c1
InChI:   InChI=1/C23H25N3O5/c27-18-4-1-3-17(15-18)20-19(21(28)16-5-7-24-8-6-16)22(29)23(30)26(20)10-2-9-25-11-13-31-14-12-25/h1,3-8,15,20,27-28H,2,9-14H2/p+1/b21-19+/t20-/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)=93.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.60926  SlogP: 0.6096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115298  Sterimol/B1: 3.03378  Sterimol/B2: 3.90303  Sterimol/B3: 5.61226
  Sterimol/B4: 10.7997  Sterimol/L: 17.6037 
 
 Surface and Volume Properties
  Accessible surface: 703.118  Positive charged surface: 511.692  Negative charged surface: 191.426  Volume: 405.25
  Hydrophobic surface: 504.251  Hydrophilic surface: 198.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03532429
PUBCHEM-ZINC06079836