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


PUBCHEM-ZINC03687338

 MMsINC code: MMs03041961
Type: Ionized
Formula: C26H29N2O+
SMILES:   O(CC)c1cc2c([nH]c(-c3ccccc3-c3ccccc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C26H28N2O/c1-2-29-20-15-16-25-24(18-20)23(14-8-9-17-27)26(28-25)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-7,10-13,15-16,18,28H,2,8-9,14,17,27H2,1H3/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)=69.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.531 g/mol  logS: -6.97947  SlogP: 5.46517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243853  Sterimol/B1: 5.08418  Sterimol/B2: 5.83276  Sterimol/B3: 6.32625
  Sterimol/B4: 7.41311  Sterimol/L: 16.965 
 
 Surface and Volume Properties
  Accessible surface: 723.188  Positive charged surface: 511.969  Negative charged surface: 206.788  Volume: 411.875
  Hydrophobic surface: 597.043  Hydrophilic surface: 126.145
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03041960
PUBCHEM-ZINC03687338