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


NCID-ZINC01560350

 MMsINC code: MMs02222804
Type: Ionized
Formula: C19H26N5O+
SMILES:   Oc1ccc(Nc2ncnc3[nH]c(C)c(c23)C)cc1C[NH+](CC)CC
InChI:   InChI=1/C19H25N5O/c1-5-24(6-2)10-14-9-15(7-8-16(14)25)23-19-17-12(3)13(4)22-18(17)20-11-21-19/h7-9,11,25H,5-6,10H2,1-4H3,(H2,20,21,22,23)/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)=30.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -4.35967  SlogP: 2.71504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321061  Sterimol/B1: 3.14509  Sterimol/B2: 4.01396  Sterimol/B3: 4.34487
  Sterimol/B4: 5.89614  Sterimol/L: 18.6511 
 
 Surface and Volume Properties
  Accessible surface: 624.418  Positive charged surface: 454.403  Negative charged surface: 164.522  Volume: 348.625
  Hydrophobic surface: 445.626  Hydrophilic surface: 178.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02222803
NCID-ZINC01560350