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


PUBCHEM-ZINC05644045

 MMsINC code: MMs03333131
Type: Neutral
Formula: C21H27N5
SMILES:   n1c(nc2c(cccc2)c1N(CCc1ccncc1)CC)CCN(C)C
InChI:   InChI=1/C21H27N5/c1-4-26(16-11-17-9-13-22-14-10-17)21-18-7-5-6-8-19(18)23-20(24-21)12-15-25(2)3/h5-10,13-14H,4,11-12,15-16H2,1-3H3

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)=112.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -3.03627  SlogP: 3.19784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238162  Sterimol/B1: 2.56889  Sterimol/B2: 4.90936  Sterimol/B3: 7.51306
  Sterimol/B4: 8.82612  Sterimol/L: 13.9453 
 
 Surface and Volume Properties
  Accessible surface: 662.757  Positive charged surface: 510.288  Negative charged surface: 151.109  Volume: 368.75
  Hydrophobic surface: 595.213  Hydrophilic surface: 67.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03333132
PUBCHEM-ZINC05644045