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


CHEMBRIDGE-ZINC04806594

 MMsINC code: MMs00787565
Type: Neutral
Formula: C21H26N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(NCCc2ccccc2)c2c(n1)cccc2)C
InChI:   InChI=1/C21H25N5/c1-25-13-15-26(16-14-25)21-23-19-10-6-5-9-18(19)20(24-21)22-12-11-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,22,23,24)/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)=73.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -4.623  SlogP: 1.61907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637527  Sterimol/B1: 2.44014  Sterimol/B2: 2.8894  Sterimol/B3: 4.6626
  Sterimol/B4: 11.9074  Sterimol/L: 15.4926 
 
 Surface and Volume Properties
  Accessible surface: 657.898  Positive charged surface: 486.393  Negative charged surface: 166.325  Volume: 362.125
  Hydrophobic surface: 553.835  Hydrophilic surface: 104.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00787566
CHEMBRIDGE-ZINC04806594