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


COMGENEX-ZINC00320538

 MMsINC code: MMs01122013
Type: Neutral
Formula: C19H23N4+
SMILES:   [nH+]1c2n(C=CC=N2)c(NC2CCCCC2)c1-c1ccc(cc1)C
InChI:   InChI=1/C19H22N4/c1-14-8-10-15(11-9-14)17-18(21-16-6-3-2-4-7-16)23-13-5-12-20-19(23)22-17/h5,8-13,16,21H,2-4,6-7H2,1H3/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)=19.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -5.48667  SlogP: 4.20882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963054  Sterimol/B1: 3.32881  Sterimol/B2: 3.32938  Sterimol/B3: 3.73629
  Sterimol/B4: 9.16197  Sterimol/L: 14.6716 
 
 Surface and Volume Properties
  Accessible surface: 574.073  Positive charged surface: 425.166  Negative charged surface: 148.906  Volume: 321.125
  Hydrophobic surface: 473.594  Hydrophilic surface: 100.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01122014
COMGENEX-ZINC00320538