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


CHEMBLOCK-ZINC00712925

 MMsINC code: MMs00507509
Type: Neutral
Formula: C26H29N3+2
SMILES:   [NH+]1(CC[NH+](Cc2ccccc2)C1c1c2c([nH]c1C)cccc2)Cc1ccccc1
InChI:   InChI=1/C26H27N3/c1-20-25(23-14-8-9-15-24(23)27-20)26-28(18-21-10-4-2-5-11-21)16-17-29(26)19-22-12-6-3-7-13-22/h2-15,26-27H,16-19H2,1H3/p+2

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)=53.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.539 g/mol  logS: -5.2741  SlogP: 3.28702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258395  Sterimol/B1: 1.98854  Sterimol/B2: 4.75913  Sterimol/B3: 7.86042
  Sterimol/B4: 8.55093  Sterimol/L: 16.7519 
 
 Surface and Volume Properties
  Accessible surface: 667.722  Positive charged surface: 423.152  Negative charged surface: 244.569  Volume: 409.875
  Hydrophobic surface: 618.592  Hydrophilic surface: 49.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs00507510
CHEMBLOCK-ZINC00712925