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


CHEMDIV-ZINC04181138

 MMsINC code: MMs00931205
Type: Ionized
Formula: C26H40N3O+
SMILES:   O=C(Nc1c2CCCc2nc2c1cccc2)C[NH+](CCCCCC)CCCCCC
InChI:   InChI=1/C26H39N3O/c1-3-5-7-11-18-29(19-12-8-6-4-2)20-25(30)28-26-21-14-9-10-16-23(21)27-24-17-13-15-22(24)26/h9-10,14,16H,3-8,11-13,15,17-20H2,1-2H3,(H,27,28,30)/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)=73.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.626 g/mol  logS: -6.77188  SlogP: 4.70744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808421  Sterimol/B1: 2.48479  Sterimol/B2: 4.06023  Sterimol/B3: 4.21907
  Sterimol/B4: 14.2889  Sterimol/L: 18.7051 
 
 Surface and Volume Properties
  Accessible surface: 812.479  Positive charged surface: 615.031  Negative charged surface: 191.983  Volume: 454
  Hydrophobic surface: 715.785  Hydrophilic surface: 96.694
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00931204
CHEMDIV-ZINC04181138