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


CHEMDIV-ZINC02974848

 MMsINC code: MMs00900279
Type: Neutral
Formula: C25H28N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)CC
InChI:   InChI=1/C25H27N5/c1-3-28-12-14-29(15-13-28)24-23-22(20-9-5-4-6-10-20)17-30(25(23)27-18-26-24)21-11-7-8-19(2)16-21/h4-11,16-18H,3,12-15H2,1-2H3/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)=121.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.534 g/mol  logS: -7.02109  SlogP: 3.12072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05497  Sterimol/B1: 2.257  Sterimol/B2: 5.21444  Sterimol/B3: 5.80727
  Sterimol/B4: 6.24768  Sterimol/L: 18.8219 
 
 Surface and Volume Properties
  Accessible surface: 676.358  Positive charged surface: 482.595  Negative charged surface: 190.595  Volume: 416.875
  Hydrophobic surface: 566.378  Hydrophilic surface: 109.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs00900280
CHEMDIV-ZINC02974848