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


COMGENEX-ZINC06833807

 MMsINC code: MMs01213082
Type: Neutral
Formula: C23H27N4+
SMILES:   [NH2+]1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N4/c1-17-8-10-20(11-9-17)22-25-18(2)21(16-19-6-4-3-5-7-19)23(26-22)27-14-12-24-13-15-27/h3-11,24H,12-16H2,1-2H3/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)=100.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.497 g/mol  logS: -5.6937  SlogP: 2.73461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125651  Sterimol/B1: 4.26605  Sterimol/B2: 4.55517  Sterimol/B3: 5.28049
  Sterimol/B4: 6.20324  Sterimol/L: 16.494 
 
 Surface and Volume Properties
  Accessible surface: 651.044  Positive charged surface: 456.614  Negative charged surface: 189.01  Volume: 382.25
  Hydrophobic surface: 565.937  Hydrophilic surface: 85.107
 
 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


MMs01213083
COMGENEX-ZINC06833807