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


PUBCHEM-ZINC02942734

 MMsINC code: MMs02963948
Type: Ionized
Formula: C23H27N4O3+
SMILES:   O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCC1[NH+](CCC1)CC
InChI:   InChI=1/C23H26N4O3/c1-3-26-14-8-9-16(26)15-24-22(28)21-17-10-4-5-11-18(17)23(29)27(25-21)19-12-6-7-13-20(19)30-2/h4-7,10-13,16H,3,8-9,14-15H2,1-2H3,(H,24,28)/p+1/t16-/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)=113.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.88536  SlogP: 1.2431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181793  Sterimol/B1: 2.54814  Sterimol/B2: 6.58278  Sterimol/B3: 6.89035
  Sterimol/B4: 6.92058  Sterimol/L: 15.0691 
 
 Surface and Volume Properties
  Accessible surface: 621.94  Positive charged surface: 423.568  Negative charged surface: 198.372  Volume: 403.5
  Hydrophobic surface: 535.719  Hydrophilic surface: 86.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02963947
PUBCHEM-ZINC02942734