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


PUBCHEM-ZINC02010728

 MMsINC code: MMs02848888
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+](CCN1Cc2c(Nc3c1cccc3)cccc2)(CC)CC
InChI:   InChI=1/C19H25N3/c1-3-21(4-2)13-14-22-15-16-9-5-6-10-17(16)20-18-11-7-8-12-19(18)22/h5-12,20H,3-4,13-15H2,1-2H3/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)=94.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -3.58293  SlogP: 2.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221079  Sterimol/B1: 2.43005  Sterimol/B2: 3.95724  Sterimol/B3: 5.61672
  Sterimol/B4: 8.84922  Sterimol/L: 12.6302 
 
 Surface and Volume Properties
  Accessible surface: 558.572  Positive charged surface: 394.152  Negative charged surface: 164.419  Volume: 324.375
  Hydrophobic surface: 477.489  Hydrophilic surface: 81.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02848887
PUBCHEM-ZINC02010728