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


IBS-ZINC02246672

 MMsINC code: MMs01814358
Type: Ionized
Formula: C23H26N5O2+
SMILES:   O(C)c1cc2c3ncnc(N4CC[NH+](CC4)Cc4ccccc4)c3[nH]c2cc1OC
InChI:   InChI=1/C23H25N5O2/c1-29-19-12-17-18(13-20(19)30-2)26-22-21(17)24-15-25-23(22)28-10-8-27(9-11-28)14-16-6-4-3-5-7-16/h3-7,12-13,15,26H,8-11,14H2,1-2H3/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)=109.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -4.52279  SlogP: 2.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329165  Sterimol/B1: 3.19461  Sterimol/B2: 3.74096  Sterimol/B3: 6.2811
  Sterimol/B4: 6.74735  Sterimol/L: 19.8921 
 
 Surface and Volume Properties
  Accessible surface: 702.463  Positive charged surface: 541.305  Negative charged surface: 155.939  Volume: 399.5
  Hydrophobic surface: 583.227  Hydrophilic surface: 119.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01814357
IBS-ZINC02246672