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


ENAMINE-ZINC03358912

 MMsINC code: MMs01394625
Type: Neutral
Formula: C25H23N7
SMILES:   n12CCCCCc1nnc2-c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C25H23N7/c1-17-23-20(24-29-28-22-12-6-3-7-14-31(22)24)15-21(18-9-8-13-26-16-18)27-25(23)32(30-17)19-10-4-2-5-11-19/h2,4-5,8-11,13,15-16H,3,6-7,12,14H2,1H3

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)=135.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.508 g/mol  logS: -6.61399  SlogP: 5.04219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550738  Sterimol/B1: 2.42776  Sterimol/B2: 2.90462  Sterimol/B3: 4.88363
  Sterimol/B4: 11.8537  Sterimol/L: 17.8657 
 
 Surface and Volume Properties
  Accessible surface: 676.636  Positive charged surface: 432.523  Negative charged surface: 233.129  Volume: 406.5
  Hydrophobic surface: 607.055  Hydrophilic surface: 69.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.