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


CHEMDIV-ZINC02974720

 MMsINC code: MMs00900235
Type: Ionized
Formula: C25H28N5O+
SMILES:   O1CC[NH+](CC1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H27N5O/c1-19-6-5-9-21(16-19)30-17-22(20-7-3-2-4-8-20)23-24(27-18-28-25(23)30)26-10-11-29-12-14-31-15-13-29/h2-9,16-18H,10-15H2,1H3,(H,26,27,28)/p+1

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)=117.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.533 g/mol  logS: -6.70557  SlogP: 2.72292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028035  Sterimol/B1: 2.80253  Sterimol/B2: 4.0617  Sterimol/B3: 5.98246
  Sterimol/B4: 6.81923  Sterimol/L: 20.4812 
 
 Surface and Volume Properties
  Accessible surface: 726.728  Positive charged surface: 523.572  Negative charged surface: 198.871  Volume: 419.375
  Hydrophobic surface: 622.783  Hydrophilic surface: 103.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00900234
CHEMDIV-ZINC02974720