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


PUBCHEM-ZINC05490545

 MMsINC code: MMs03285187
Type: Neutral
Formula: C29H30N3+
SMILES:   [n+]1(CCN2CCNCC2)c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C29H30N3/c1-4-10-24(11-5-1)27-22-28(25-12-6-2-7-13-25)32(21-20-31-18-16-30-17-19-31)29(23-27)26-14-8-3-9-15-26/h1-15,22-23,30H,16-21H2/q+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)=409.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.58 g/mol  logS: -7.02677  SlogP: 5.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054384  Sterimol/B1: 3.07362  Sterimol/B2: 3.87002  Sterimol/B3: 6.93568
  Sterimol/B4: 7.5634  Sterimol/L: 18.1228 
 
 Surface and Volume Properties
  Accessible surface: 688.622  Positive charged surface: 411.108  Negative charged surface: 257.159  Volume: 429.25
  Hydrophobic surface: 640.515  Hydrophilic surface: 48.107
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03285188
PUBCHEM-ZINC05490545