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


PUBCHEM-ZINC02437973

 MMsINC code: MMs02887685
Type: Ionized
Formula: C23H27N4O4+
SMILES:   o1cccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C23H26N4O4/c1-26-16-17(18-5-2-3-6-20(18)26)15-19(25-23(29)21-7-4-12-31-21)22(28)24-8-9-27-10-13-30-14-11-27/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)/p+1/b19-15-

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)=83.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.14331  SlogP: 0.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516922  Sterimol/B1: 2.24249  Sterimol/B2: 4.58371  Sterimol/B3: 6.9096
  Sterimol/B4: 7.00971  Sterimol/L: 18.7301 
 
 Surface and Volume Properties
  Accessible surface: 737.872  Positive charged surface: 508.249  Negative charged surface: 223.915  Volume: 412.875
  Hydrophobic surface: 622.354  Hydrophilic surface: 115.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02887684
PUBCHEM-ZINC02437973