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


NCID-ZINC01582339

 MMsINC code: MMs02239435
Type: Neutral
Formula: C23H28N3+
SMILES:   [n+]1(cc2c(cc1)c(c1[nH]c3c(c1c2C)cccc3)C)CCN(CC)CC
InChI:   InChI=1/C23H27N3/c1-5-25(6-2)13-14-26-12-11-18-17(4)23-22(16(3)20(18)15-26)19-9-7-8-10-21(19)24-23/h7-12,15H,5-6,13-14H2,1-4H3/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)=102.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.498 g/mol  logS: -5.19752  SlogP: 4.98684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353931  Sterimol/B1: 2.51725  Sterimol/B2: 4.39061  Sterimol/B3: 5.26341
  Sterimol/B4: 5.42311  Sterimol/L: 18.8614 
 
 Surface and Volume Properties
  Accessible surface: 638.202  Positive charged surface: 424.586  Negative charged surface: 192.704  Volume: 369.5
  Hydrophobic surface: 550.729  Hydrophilic surface: 87.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules


MMs02239436
NCID-ZINC01582339