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


PUBCHEM-ZINC03688779

 MMsINC code: MMs03042763
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C26H31N3O/c1-26(2,3)17-10-12-22-21(16-17)19(8-5-6-14-27)24(29-22)20-11-13-23(30-4)25-18(20)9-7-15-28-25/h7,9-13,15-16,29H,5-6,8,14,27H2,1-4H3/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)=93.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.834  SlogP: 5.25377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137245  Sterimol/B1: 3.43196  Sterimol/B2: 3.48875  Sterimol/B3: 6.02793
  Sterimol/B4: 9.98177  Sterimol/L: 18.5212 
 
 Surface and Volume Properties
  Accessible surface: 741.293  Positive charged surface: 571.409  Negative charged surface: 163.754  Volume: 428.125
  Hydrophobic surface: 569.712  Hydrophilic surface: 171.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03042762
PUBCHEM-ZINC03688779