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


IBS-ZINC05205015

 MMsINC code: MMs01929464
Type: Neutral
Formula: C24H23N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)c1ccccc1)-c1ccccc1)CC#N
InChI:   InChI=1/C24H22N6/c25-11-12-28-13-15-29(16-14-28)23-17-22(20-9-5-2-6-10-20)27-24-21(18-26-30(23)24)19-7-3-1-4-8-19/h1-10,17-18H,12-16H2/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)=154.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.49 g/mol  logS: -5.74988  SlogP: 2.20698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548712  Sterimol/B1: 2.36803  Sterimol/B2: 2.98886  Sterimol/B3: 3.9471
  Sterimol/B4: 11.761  Sterimol/L: 17.4931 
 
 Surface and Volume Properties
  Accessible surface: 686.154  Positive charged surface: 444.624  Negative charged surface: 241.53  Volume: 399.125
  Hydrophobic surface: 559.858  Hydrophilic surface: 126.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01929465
IBS-ZINC05205015