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


PUBCHEM-ZINC06294367

 MMsINC code: MMs03662528
Type: Ionized
Formula: C17H24N5+
SMILES:   [NH+](CCNc1c2c(nc3c1cccc3)n[nH]c2C)(CC)CC
InChI:   InChI=1/C17H23N5/c1-4-22(5-2)11-10-18-16-13-8-6-7-9-14(13)19-17-15(16)12(3)20-21-17/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21)/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)=87.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -4.13097  SlogP: 1.75612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914239  Sterimol/B1: 2.73265  Sterimol/B2: 4.39831  Sterimol/B3: 4.52798
  Sterimol/B4: 6.5308  Sterimol/L: 14.4178 
 
 Surface and Volume Properties
  Accessible surface: 553.853  Positive charged surface: 377.007  Negative charged surface: 166.232  Volume: 314.125
  Hydrophobic surface: 379.724  Hydrophilic surface: 174.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs03662527
PUBCHEM-ZINC06294367