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


PUBCHEM-ZINC01229306

 MMsINC code: MMs02790604
Type: Ionized
Formula: C23H32N2+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-3-7-20(8-4-1)19-24-15-17-25(18-16-24)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1-10,22-23H,11-19H2/p+2/t22-,23-

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)=121.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.523 g/mol  logS: -4.22758  SlogP: 1.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594283  Sterimol/B1: 2.37154  Sterimol/B2: 3.5953  Sterimol/B3: 4.20796
  Sterimol/B4: 6.71609  Sterimol/L: 19.8382 
 
 Surface and Volume Properties
  Accessible surface: 644.394  Positive charged surface: 471.487  Negative charged surface: 172.907  Volume: 377.25
  Hydrophobic surface: 608.576  Hydrophilic surface: 35.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02790603
PUBCHEM-ZINC01229306