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


PUBCHEM-ZINC06045680

 MMsINC code: MMs03512213
Type: Ionized
Formula: C23H24N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ncccc1)-c1ccccc1
InChI:   InChI=1/C23H23N3/c24-14-6-4-10-19-20-16-18(17-8-2-1-3-9-17)12-13-21(20)26-23(19)22-11-5-7-15-25-22/h1-3,5,7-9,11-13,15-16,26H,4,6,10,14,24H2/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)=57.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -5.31254  SlogP: 4.46147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664335  Sterimol/B1: 3.47094  Sterimol/B2: 3.57369  Sterimol/B3: 5.67495
  Sterimol/B4: 6.81188  Sterimol/L: 17.4282 
 
 Surface and Volume Properties
  Accessible surface: 662.401  Positive charged surface: 446.804  Negative charged surface: 205.252  Volume: 362.625
  Hydrophobic surface: 552.027  Hydrophilic surface: 110.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03512212
PUBCHEM-ZINC06045680