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


PUBCHEM-ZINC06117637

 MMsINC code: MMs03546654
Type: Ionized
Formula: C19H23N4+
SMILES:   [NH2+]1CCN(CC1)CCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C19H22N4/c1-3-7-17-15(5-1)19(16-6-2-4-8-18(16)22-17)21-11-14-23-12-9-20-10-13-23/h1-8,20H,9-14H2,(H,21,22)/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)=115.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -3.40584  SlogP: 1.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122118  Sterimol/B1: 2.42343  Sterimol/B2: 3.75874  Sterimol/B3: 3.76485
  Sterimol/B4: 9.78965  Sterimol/L: 13.6313 
 
 Surface and Volume Properties
  Accessible surface: 568.644  Positive charged surface: 425.183  Negative charged surface: 137.74  Volume: 317.125
  Hydrophobic surface: 462.561  Hydrophilic surface: 106.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03546653
PUBCHEM-ZINC06117637