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


PUBCHEM-ZINC05140465

 MMsINC code: MMs03212212
Type: Neutral
Formula: C18H18N4
SMILES:   n1c2c(nc3n(c4c(c13)cccc4)CCN(C)C)cccc2
InChI:   InChI=1/C18H18N4/c1-21(2)11-12-22-16-10-6-3-7-13(16)17-18(22)20-15-9-5-4-8-14(15)19-17/h3-10H,11-12H2,1-2H3

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)=85.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.37 g/mol  logS: -4.29098  SlogP: 3.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515687  Sterimol/B1: 2.35756  Sterimol/B2: 3.66018  Sterimol/B3: 4.03779
  Sterimol/B4: 8.36305  Sterimol/L: 14.6698 
 
 Surface and Volume Properties
  Accessible surface: 542.084  Positive charged surface: 371.469  Negative charged surface: 164.622  Volume: 292.5
  Hydrophobic surface: 501.123  Hydrophilic surface: 40.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03212213
PUBCHEM-ZINC05140465