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


CHEMDIV-ZINC06932753

 MMsINC code: MMs01064111
Type: Neutral
Formula: C20H23N5
SMILES:   n1cnc2n3CCCCCc3nc2c1NC1CCCc2c1cccc2
InChI:   InChI=1/C20H23N5/c1-2-11-17-24-18-19(21-13-22-20(18)25(17)12-5-1)23-16-10-6-8-14-7-3-4-9-15(14)16/h3-4,7,9,13,16H,1-2,5-6,8,10-12H2,(H,21,22,23)/t16-/m0/s1

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)=83.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -4.76343  SlogP: 4.40404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967565  Sterimol/B1: 2.45131  Sterimol/B2: 2.8523  Sterimol/B3: 6.0844
  Sterimol/B4: 6.92349  Sterimol/L: 16.3563 
 
 Surface and Volume Properties
  Accessible surface: 582.052  Positive charged surface: 436.07  Negative charged surface: 145.982  Volume: 326.125
  Hydrophobic surface: 502.794  Hydrophilic surface: 79.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.