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


IBS-ZINC05206401

 MMsINC code: MMs01930020
Type: Neutral
Formula: C18H23N6+
SMILES:   [NH+]1(Cc2c(c3c([nH]nc3N)nc2Nc2ccc(cc2)C)CC1)CC
InChI:   InChI=1/C18H22N6/c1-3-24-9-8-13-14(10-24)17(20-12-6-4-11(2)5-7-12)21-18-15(13)16(19)22-23-18/h4-7H,3,8-10H2,1-2H3,(H4,19,20,21,22,23)/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)=46.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.424 g/mol  logS: -4.4423  SlogP: 1.81939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607868  Sterimol/B1: 2.50915  Sterimol/B2: 2.57486  Sterimol/B3: 4.39849
  Sterimol/B4: 10.431  Sterimol/L: 15.164 
 
 Surface and Volume Properties
  Accessible surface: 596.03  Positive charged surface: 423.578  Negative charged surface: 167.247  Volume: 324.625
  Hydrophobic surface: 401.626  Hydrophilic surface: 194.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01930021
IBS-ZINC05206401