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


PHARMEK-ZINC01279984

 MMsINC code: MMs02620677
Type: Neutral
Formula: C21H23N2+
SMILES:   [NH+]12CCCC1(c1n(c3c(c1CC2)cccc3)C)c1ccccc1
InChI:   InChI=1/C21H22N2/c1-22-19-11-6-5-10-17(19)18-12-15-23-14-7-13-21(23,20(18)22)16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3/p+1/t21-/m1/s1

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)=71.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.429 g/mol  logS: -4.07292  SlogP: 3.32737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314223  Sterimol/B1: 2.49223  Sterimol/B2: 3.02024  Sterimol/B3: 6.57155
  Sterimol/B4: 6.6273  Sterimol/L: 13.6508 
 
 Surface and Volume Properties
  Accessible surface: 524.837  Positive charged surface: 371.06  Negative charged surface: 149.491  Volume: 319.5
  Hydrophobic surface: 504.121  Hydrophilic surface: 20.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs02620678
PHARMEK-ZINC01279984