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


PUBCHEM-ZINC01854270

 MMsINC code: MMs02827501
Type: Ionized
Formula: C17H21N4O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCC(Nc2ncccn2)CC1
InChI:   InChI=1/C17H20N4O2/c1-6-18-17(19-7-1)20-14-4-8-21(9-5-14)11-13-2-3-15-16(10-13)23-12-22-15/h1-3,6-7,10,14H,4-5,8-9,11-12H2,(H,18,19,20)/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)=11.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -2.83482  SlogP: 1.1311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860289  Sterimol/B1: 2.11872  Sterimol/B2: 3.90952  Sterimol/B3: 3.93296
  Sterimol/B4: 6.50473  Sterimol/L: 17.9002 
 
 Surface and Volume Properties
  Accessible surface: 568.422  Positive charged surface: 444.134  Negative charged surface: 124.288  Volume: 304.625
  Hydrophobic surface: 448.512  Hydrophilic surface: 119.91
 
 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:


MMs02827500
PUBCHEM-ZINC01854270